4-Phenylbutyric acid supplier

Name
4-Phenylbutyric acid
EINECS 217-341-8
CAS No. 1821-12-1
Article Data193
CAS DataBase
Density 1.095 g/cm³
Solubility water: 5.3 g/L at 40 °C
Melting Point 49-51 °C(lit.)
Formula C₁₀H₁₂O₂
Boiling Point 290.7 °C at 760 mmHg
Molecular Weight 164.204
Flash Point 187.9 °C
Transport Information
Appearance white to slightly yellowish crystalline powder
Safety 22-24/25-36-26
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Butyricacid, 4-phenyl- (8CI);Butyric acid, g-phenyl- (3CI);4-Phenyl-n-butyric acid;Benzenebutanoic acid;Benzenebutyric acid;NSC 295;g-Phenylbutanoic acid;g-Phenylbutyric acid;w-Phenylbutanoic acid;
PSA 37.30000
LogP 2.09390

Synthetic route

: 852919-31-4
(Z)-1-chloro-4-phenylbut-1-en-1-yl acetate

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; water at 20℃; for 3h;	100%

: 2243-53-0, 59744-46-6, 1914-58-5
trans-styrylacetic acid

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen at 20℃; for 18h; Sealed tube;	99%
With formaldehyd; palladium dichloride In sodium hydroxide at 65℃; Hydrogenation;	98%
With palladium on activated charcoal; hydrogen In methanol at 20℃;	78%
With hydroxylamine; Na3[Fe(CN)5NH3]*3H2O In 1,4-dioxane-d8; water-d2 at 80℃; pH=8;

: 1008-76-0
4,5-dihydro-5-phenyl-2(3H)-furanone

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With palladium on activated carbon; hydrogen In methanol at 20℃; under 760.051 Torr; for 1h; Schlenk technique;	99%
With palladium 10% on activated carbon; W(OTf)6; hydrogen at 50℃; under 760.051 Torr; for 12h;	95%
With palladium on activated carbon; W(OTf)6; hydrogen In acetic acid at 50℃; under 760.051 Torr; for 12h;	95%
With potassium fluoride; palladium diacetate; chlorobenzene In tetrahydrofuran; water at 20℃; for 1h; Inert atmosphere; chemoselective reaction;	68%

: 1400695-43-3
6-phenylhexane-1,2,3-triol

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With 1‐methyl‐2‐azaadamantane‐N‐oxyl; [bis(acetoxy)iodo]benzene; tetrabutylammomium bromide In water; acetonitrile at 0 - 20℃; for 2h; Inert atmosphere;	99%
With 1‐methyl‐2‐azaadamantane‐N‐oxyl; sodium hypochlorite; sodium chlorite In aq. phosphate buffer; acetonitrile at 20℃; for 3h; pH=6.8; Inert atmosphere;	96%

: 625-38-7
but-3-enoic acid

: 98-80-6
phenylboronic acid

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With propan-1-ol; bis(1,5-cyclooctadiene)nickel (0); potassium tert-butylate; 4,4-dibenzyl-2-(pyridin-2-yl)-4,5-dihydrooxazole at 60℃; Sealed tube; regioselective reaction;	99%

: 144499-11-6
Trifluoro-acetic acid 1-cyano-4-phenyl-1-(pyridin-2-ylsulfanyl)-butyl ester

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With potassium carbonate In water for 2h;	98%
With potassium carbonate In acetone at 25℃; for 12h; Yield given;

: 313058-67-2
2-(3-phenylpropyl)-1,3-dioxolane

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With Oxone; water In tetrahydrofuran at 0 - 20℃; for 12h; Hydrolysis; oxidation;	98%

: 80554-69-4
1-(6H-Phenanthridin-5-yl)-4-phenyl-butan-1-one

A: 229-87-8
phenanthridine

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With ammonium cerium(IV) nitrate In water; acetonitrile for 0.25h; Product distribution; deprotection;	A n/a B 97%

: 2046-18-6
4-phenylbutyronitrile

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
enzyme from Synechocystis sp. PCC 6803 In phosphate buffer at 30℃; for 12h; pH=7.2;	97%
With potassium phosphate buffer at 30℃; for 24h; Rhodococcus sp. AJ270 cells;	89.2%
With dipotassium hydrogenphosphate; phosphoric acid; water; nitrile aminohydrolase E.C. 3.5.5.1 at 25℃; pH=7.50; Thermodynamic data;

: 1449300-08-6
4-phenyl-N-(quinolin-8-yl)butanamide

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol at 130℃; for 16h;	97%
Stage #1: 4-phenyl-N-(quinolin-8-yl)butanamide With ozone In dichloromethane at -78℃; Stage #2: With dimethylsulfide Stage #3: With dihydrogen peroxide; lithium hydroxide In tetrahydrofuran; water	79%

: 2051-95-8
succinylbenzene

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
Stage #1: succinylbenzene With hydrazine hydrate In diethylene glycol at 25℃; for 0.5h; Wolff-Kishner Reduction; Stage #2: With potassium hydroxide In diethylene glycol at 120 - 245℃; for 4.5h;	95%
With potassium hydroxide; hydrazine hydrate In diethylene glycol for 0.416667h; Wolff-Kishner reduction; Irradiation;	90%
With hydrogenchloride; mercury dichloride; zinc In toluene for 30h; Heating;	89%

: 3360-41-6
4-phenyl-butan-1-ol

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With air; potassium carbonate In water at 46.84℃; for 24h;	95%
Stage #1: 4-phenyl-butan-1-ol With Oxone; sodium ortho-iodobenzenesulfonate In acetonitrile at 70℃; for 1h; Stage #2: With water In acetonitrile for 5h;	94%
With potassium peroxymonosulfate; 2-Iodo-5-methylbenzenesulfonic acid In nitromethane at 70℃; for 8h;	94%

: 2046-17-5
methyl 3-(benzyl)propanoate

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With ethanol; sodium hydroxide at 50 - 60℃; for 0.666667h; Reagent/catalyst; Green chemistry; Large scale;	94.4%
With sodium hydroxide In ethanol at 50 - 60℃; for 0.666667h; Large scale;	94.4%
With sodium hydroxide In acetone at 25℃; Kinetics; Thermodynamic data; other temp., ΔH excit., ΔS excit.;

: 96-48-0
4-butanolide

: 71-43-2
benzene

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
Stage #1: 4-butanolide; benzene; aluminum (III) chloride In benzene at 50 - 60℃; for 1.5h; Stage #2: With sodium hydroxide In water at 35℃; for 2h; pH=9 - 9.5; Stage #3: With hydrogenchloride In water	93.7%
With aluminium trichloride Product distribution; degree of isomerization of the alkyl chain;	100 % Chromat.

: 82772-38-1
α-(trichloromethyl)benzenepropanol

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
Stage #1: α-(trichloromethyl)benzenepropanol With sodium hydroxide In tert-butyl alcohol at 30℃; for 0.166667h; Stage #2: With sodium tetrahydroborate In tert-butyl alcohol	93%
With sodium tetrahydroborate; diphenylselenide; sodium hydroxide In ethanol at 0 - 40℃; Inert atmosphere;	90%

: 1253039-07-4
2-(3-phenylpropylidene)-1,3-dithiane 1-oxide

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With hydrogenchloride In water; acetonitrile at 55 - 65℃; for 6h;	91%

: 144499-12-7
Phosphoric acid 1-cyano-4-phenyl-1-(pyridin-2-ylsulfanyl)-butyl ester dimethyl ester

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With potassium hydroxide	90%

: 81631-80-3
Trimethyl-(4-phenyl-butoxy)-silane

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With N-hydroxyphthalimide; oxygen; cobalt(II) benzoate In acetonitrile at 20℃; for 12h;	90%

: 6628-68-8
ethyl 2-(ethoxycarbonyl)-4-phenylbutanoate

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With hydrogenchloride In water; acetic acid at 95 - 110℃; for 20h; Heating / reflux;	90%
Multi-step reaction with 2 steps 1: KOH-solution 2: Erhitzen View Scheme
Stage #1: ethyl 2-(ethoxycarbonyl)-4-phenylbutanoate With hydrogenchloride; water In acetic acid at 95 - 110℃; for 20h; Stage #2: With sodium hydroxide In water Stage #3: With hydrogenchloride In water pH=1; Product distribution / selectivity;

: 144499-13-8
Acetic acid 1-cyano-4-phenyl-1-(pyridin-2-ylsulfanyl)-butyl ester

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With potassium carbonate In water	89%
With potassium carbonate In acetone at 25℃; for 12h; Yield given;

: 542-69-8
1-iodo-butane

: 78427-99-3
2-(6-(2-methoxyethyl)pyridyl) 4-phenylbutanoate

A: 78427-96-0
1-phenyloctan-4-one

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With nickel dichloride; zinc In N,N-dimethyl-formamide at 50℃; for 5h;	A 87% B 10%

...Expand

: 135967-12-3
Phosphoric acid 1-benzenesulfonyl-4-phenyl-1-(pyridin-2-ylsulfanyl)-butyl ester dimethyl ester

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With potassium hydroxide	87%
With potassium hydroxide In methanol Yield given;

: 72064-43-8
tert-butyldimethylsilyl 4-phenylbutyl ether

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With N-hydroxyphthalimide; oxygen; cobalt(II) benzoate In acetonitrile at 20℃; for 15h;	86%

: 10297-05-9
1-chloro 4-iodobutane

: 78427-99-3
2-(6-(2-methoxyethyl)pyridyl) 4-phenylbutanoate

A: 78429-24-0
8-Chloro-1-phenyl-octan-4-one

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With nickel dichloride; zinc In N,N-dimethyl-formamide at 50℃; for 1h;	A 85% B 9%

...Expand

: 64283-87-0
4-phenyl-1-iodobutane

: 78427-99-3
2-(6-(2-methoxyethyl)pyridyl) 4-phenylbutanoate

A: 78429-20-6
1,8-diphenyloctan-4-one

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With nickel dichloride; zinc In N,N-dimethyl-formamide at 50℃; for 5h;	A 85% B 10%

...Expand

: 4-phenyl-butyric acid 3-methyl-but-2-enyl ester

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With ytterbium(III) triflate In nitromethane for 9h; Ambient temperature;	85%

: 65488-05-3
4-iodobutyrophenone

: 78427-99-3
2-(6-(2-methoxyethyl)pyridyl) 4-phenylbutanoate

A: 78429-23-9
1,8-Diphenyl-octane-1,5-dione

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With nickel dichloride; zinc In N,N-dimethyl-formamide at 50℃; for 5h;	A 84% B 10%

...Expand

: 36049-78-2, 557-36-8
2-iodooctane

: 78427-99-3
2-(6-(2-methoxyethyl)pyridyl) 4-phenylbutanoate

A: 78429-21-7
5-methyl-1-phenylundecan-4-one

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With nickel dichloride; zinc In N,N-dimethyl-formamide at 50℃; for 5h;	A 83% B 9%

...Expand

: 17424-49-6
7-phenylheptane-2,4-dione

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With ammonium cerium(IV) nitrate In acetonitrile at 20℃; for 4h;	83%

: 3360-41-6
4-phenyl-butan-1-ol

A: 18328-11-5
3-benzyl propionaldehyde

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With tert.-butylnitrite; 2-azatricyclo[3.3.1.13,7]dec-2-yloxidanyl; oxygen; magnesium sulfate In acetonitrile at 50℃; for 2h; Reagent/catalyst; chemoselective reaction;	A 83% B 10%

: 61-54-1
tryptamine

: 1821-12-1
4-Phenylbutyric acid

: 102181-30-6
N-(2-(1H-indol-3-yl)ethyl)-4-phenylbutanamide

Conditions

Conditions	Yield
With Trimethyl borate In acetonitrile at 80℃; for 15h;	100%
With tris(2,2,2-trifluoroethyl) borate In acetonitrile at 80℃; for 15h;	70%
at 180℃;

: 64-17-5
ethanol

: 1821-12-1
4-Phenylbutyric acid

: 10031-93-3
ethyl 4-phenylbutyrate

Conditions

Conditions	Yield
With thionyl chloride for 4h; Heating;	100%
With sulfuric acid Reflux;	96%
With sulfuric acid for 2h;	93%

: 1821-12-1
4-Phenylbutyric acid

: 18496-54-3
phenylbutyric acid chloride

Conditions

Conditions	Yield
With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 23℃;	100%
With pyridine; thionyl chloride at 20 - 40℃; for 1.5h;	98%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 2h; Inert atmosphere; Schlenk technique;	98%

: 1821-12-1
4-Phenylbutyric acid

: 529-34-0
3,4-dihydronaphthalene-1(2H)-one

Conditions

Conditions	Yield
With tetrachlorosilane; 4-(trifluoromethyl)benzoic anhydride; silver perchlorate In dichloromethane for 24h; Ambient temperature;	100%
With tetrachlorosilane; 4-(trifluoromethyl)benzoic anhydride; silver perchlorate In dichloromethane for 24h; Ambient temperature;	100%
With trifluorormethanesulfonic acid at 5 - 20℃; for 2h; Cyclization; acylation;	98%

: 618-36-0
rac-methylbenzylamine

: 1821-12-1
4-Phenylbutyric acid

A: 78172-93-7
N-Octyl-4-phenyl-butyramide

B: 78172-94-8
N-benzyl-N-methyl-4-phenylbutanamide

C: 75056-45-0
4-phenyl-N-(1-phenylethyl)butanamide

Conditions

Conditions	Yield
With potassium hydroxide; bis(o-nitrophenyl)phenylphosphonate; tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate other amines; multistep reaction;	A 88% B 95% C 100%

...Expand

: 1821-12-1
4-Phenylbutyric acid

: 51086-46-5
<γ,γ-D2>Benzolbutansaeure

Conditions

Conditions	Yield
With hydrogen; water-d2; palladium on activated charcoal at 50℃; for 24h;	100%
With palladium 10% on activated carbon; hydrogen; water-d2 at 50℃; under 760.051 Torr; for 12h;	84%
With water-d2; sodium carbonate; Raney Co-Al at 90℃; for 2h;
With palladium 10% on activated carbon; hydrogen; water-d2 at 50℃; under 760.051 Torr; for 12h; Inert atmosphere;
With palladium 10% on activated carbon; hydrogen; water-d2 at 50℃; for 24h; Schlenk technique;

: 1821-12-1
4-Phenylbutyric acid

: 100-51-6
benzyl alcohol

: 77100-93-7
benzyl 4-phenylbutanoate

Conditions

Conditions	Yield
With [Cl(C6F13C2H4)2SnOSn(C2H4C6F13)2Cl]2 In various solvent(s) at 150℃; for 10h;	100%
tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 18h; Heating;	99%
With Iron(III) isopropoxide; N-butylpyridinium bis(trifluoromethanesulfonyl)imide; zirconium(IV) tetraisopropoxide In n-heptane for 8h; Kinetics; Product distribution; Further Variations:; Reagents; Solvents; Catalysts; Heating;	99%

: 1821-12-1
4-Phenylbutyric acid

: 108-93-0
cyclohexanol

: cyclohexyl 4-phenylbutyrate

Conditions

Conditions	Yield
With silica gel-immobilized perchloric acid at 80℃; for 5h; Fischer esterification; Inert atmosphere; Neat (no solvent);	100%
tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 5h; Heating;	94%
With molecualar sevies 4A; tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene at 120℃; for 5h;	94%

: 1821-12-1
4-Phenylbutyric acid

: 663914-93-0
4-(cyclohexa-1,4-dien-1-yl)butanoic acid

Conditions

Conditions	Yield
With ammonia; lithium In tert-butyl alcohol at -78℃; for 5h; Inert atmosphere;	100%
With ammonia; lithium; tert-butyl alcohol at -78℃; for 5h;	100%
With ethanol; sodium In diethyl ether; ammonia at -78℃;	86%

: 1821-12-1
4-Phenylbutyric acid

: 294862-31-0
1-[(R)-1-(tert-butyldimethylsilyloxy)-4-(6-aminoindol-1-yl)-2-butyl]imidazole-4-carboxamide

: 294862-36-5
1-[(R)-1-(tert-butyldimethylsilyloxy)-4-(6-(4-phenylbutyrylamino)indol-1-yl)-2-butyl]imidazole-4-carboxamide

Conditions

Conditions	Yield
Stage #1: 4-Phenylbutyric acid With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In dichloromethane at 20℃; for 0.666667h; Stage #2: 1-[(R)-1-(tert-butyldimethylsilyloxy)-4-(6-aminoindol-1-yl)-2-butyl]imidazole-4-carboxamide In dichloromethane at 20℃; for 4h;	100%

: 1821-12-1
4-Phenylbutyric acid

: 513-42-8
3-hydroxy-2-methyl-1-propene

: 2-methyl-2-propen-1-yl 4-phenylbutyrate

Conditions

Conditions	Yield
With dimesitylammonium pentafluorobenzenesulfonate In n-heptane at 80℃; for 3h;	100%
With Iron(III) isopropoxide; zirconium(IV) tetraisopropoxide In n-heptane for 15h;	99%
dimesitylammonium pentafluorobenzenesulfonate In n-heptane at 80℃; for 3h; Product distribution / selectivity;	99%

: 1821-12-1
4-Phenylbutyric acid

: 390381-60-9
(2R,3S,4R,5R)-2-[(E)-3-aminoprop-1-enyl]-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol

: N-{(E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-enyl}-2-(1H-indol-3-yl)-4-phenylbutyramide

Conditions

Conditions	Yield
Stage #1: 4-Phenylbutyric acid With dmap; N-ethyl-N,N-diisopropylamine; diisopropyl-carbodiimide In tetrahydrofuran at 20℃; for 24h; Stage #2: With N-ethyl-N,N-diisopropylamine; cyanomethyl bromide In 1-methyl-pyrrolidin-2-one Stage #3: (2R,3S,4R,5R)-2-[(E)-3-aminoprop-1-enyl]-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃;	100%

: 1821-12-1
4-Phenylbutyric acid

: 74-88-4
methyl iodide

: 2046-17-5
methyl 3-(benzyl)propanoate

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile for 8h; Heating;	100%

: 5-(3-piperidin-1-yl-propoxy)-2,3-dihydro-1H-indole dihydrochloride

: 1821-12-1
4-Phenylbutyric acid

: 676255-48-4
4-phenyl-1-[5-(3-piperidin-1-yl-propoxy)-2,3-dihydro-indol-1-yl]-butan-1-one

Conditions

Conditions	Yield
Stage #1: 5-(3-piperidin-1-yl-propoxy)-2,3-dihydro-1H-indole dihydrochloride; 4-Phenylbutyric acid With N-cyclohexylcarbodiimide-N'-methyl polystyrene HL; benzotriazol-1-ol; triethylamine In chloroform; acetonitrile; tert-butyl alcohol at 20℃; Stage #2: With Silicycle triamine-3 In chloroform; acetonitrile; tert-butyl alcohol for 0.5 - 1h;	100%

: 110-91-8
morpholine

: 1821-12-1
4-Phenylbutyric acid

: 61123-44-2
1-morpholino-4-phenylbutan-1-one

Conditions

Conditions	Yield
2-[(N,N-diisopropylamino)methyl]phenylboronic acid In toluene for 20h; Product distribution / selectivity; aza-Baeyer-Villiger Reaction; Heating / reflux;	100%
With carbon disulfide; dmap; aluminum oxide In acetonitrile at 200℃; under 37503.8 Torr; for 0.45h; Flow reactor; Green chemistry;	97%

: 7517-19-3
methyl (L)-leucinate hydrochloride

: 1821-12-1
4-Phenylbutyric acid

: 1170728-22-9
(S)-methyl 4-methyl-2-(4-phenylbutanamido)pentanoate

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In tetrahydrofuran at 20℃; for 5h; Cooling with ice;	100%

: 103-84-4
Acetanilid

: 1821-12-1
4-Phenylbutyric acid

: N-acetyl-N-4-diphenylbutanamide

Conditions

Conditions	Yield
With 2,6-dimethylpyridine; dmap; di-tert-butyl dicarbonate In acetonitrile at 20 - 28℃; for 24h; Inert atmosphere;	100%

: 1262389-74-1
C20-O-trityl-prostratin-ol

: 1821-12-1
4-Phenylbutyric acid

: C49H52O6

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 25℃; for 2h;	99.41%

: 62-53-3
aniline

: 1821-12-1
4-Phenylbutyric acid

: 3056-71-1
N-phenyl-4-phenylbutanamide

Conditions

Conditions	Yield
With 3,4,5-trifluorophenylboronic acid In 1,3,5-trimethyl-benzene for 4h; Heating;	99%
With carbon disulfide; dmap; aluminum oxide In acetonitrile at 200℃; under 37503.8 Torr; for 0.45h; Flow reactor; Green chemistry;	96%
With boric acid In toluene for 15h; Dean-Stark; Reflux; Green chemistry; chemoselective reaction;	92%

: 111-87-5
octanol

: 1821-12-1
4-Phenylbutyric acid

: 101873-65-8
n-octyl 4-phenylbutyrate

Conditions

Conditions	Yield
With dimesitylammonium pentafluorobenzenesulfonate In n-heptane at 80℃; for 1h;	99%
dimesitylammonium pentafluorobenzenesulfonate In n-heptane at 80℃; for 1h; Product distribution / selectivity;	99%
iminodibenzyl pentafluorobenzenesulfonate In n-heptane at 115℃; for 1h; Product distribution / selectivity;	98%

: 1821-12-1
4-Phenylbutyric acid

: 3360-41-6
4-phenyl-butan-1-ol

Conditions

Conditions	Yield
Stage #1: 4-Phenylbutyric acid With sodium tetrahydroborate In tetrahydrofuran at 60℃; for 0.25h; Stage #2: With iodine In tetrahydrofuran for 5h; Reagent/catalyst;	99%
Stage #1: 4-Phenylbutyric acid With sodium tetrahydroborate In tetrahydrofuran at 60℃; for 0.25h; Stage #2: With iodine In tetrahydrofuran for 5h;	98.4%
With C25H42N6Rh(1+)*CF3O3S(1-); phenylsilane In tetrahydrofuran at 30℃; for 20h; Inert atmosphere;	96%

: 111-92-2
dibutylamine

: 1821-12-1
4-Phenylbutyric acid

: 61123-41-9
N,N-Dibutyl-4-phenyl-butyramide

Conditions

Conditions	Yield
With 3,4,5-trifluorophenylboronic acid In 1,3,5-trimethyl-benzene for 14.5h; Heating; other solvent;	99%
With bis(methylcyclopentadienyl) tin 1.) p-xylene, r.t.; 2.) p-xylene, 9 h, reflux; Yield given. Multistep reaction;

: 67-56-1
methanol

: 1821-12-1
4-Phenylbutyric acid

: 2046-17-5
methyl 3-(benzyl)propanoate

Conditions

Conditions	Yield
tetrachlorobis(tetrahydrofuran)hafnium(IV) at 20℃; for 11h;	99%
With molecular sevies 4A; tetrachlorobis(tetrahydrofuran)hafnium(IV) at 20℃; for 11h;	99%
With sulfuric acid Reflux;	97%

: 35794-11-7
3,5-dimethylpiperidine

: 1821-12-1
4-Phenylbutyric acid

: 1-(3,5-Dimethyl-piperidin-1-yl)-4-phenyl-butan-1-one

Conditions

Conditions	Yield
With 3,4,5-trifluorophenylboronic acid In toluene for 16h; Heating; other reagents;	99%
With 3,5-di-C10F21-C6H3-B(OH)2; 4 A molecular sieve In toluene for 15h; Heating;	95%
With boric acid In toluene for 15h; Dean-Stark; Reflux; Green chemistry; chemoselective reaction;	95%
With triethoxyantimony In toluene Acylation; Heating;	44%

: 1821-12-1
4-Phenylbutyric acid

: 100-46-9
benzylamine

: N-benzyl-4-phenylbutanamide

Conditions

Conditions	Yield
With 3,5-di-C10F21-C6H3-B(OH)2; 4 A molecular sieve In toluene for 4h; Heating;	99%
With 4-(dihydroxyboranyl)-1-methylpyridin-1-ium iodide; 1-ethyl-3-methylimidazolium triflate In toluene for 5h; Heating;	99%
With boric acid In n-heptane for 15h; Solvent; Dean-Stark; Reflux; Green chemistry; chemoselective reaction;	99%

: 109-78-4
3-Hydroxypropionitrile

: 1821-12-1
4-Phenylbutyric acid

: 2-cyanoethyl 4-phenylbutyrate

Conditions

Conditions	Yield
With Iron(III) isopropoxide; zirconium(IV) tetraisopropoxide In n-heptane for 23h;	99%
tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 24h; Heating;	94%
zirconium(IV) oxychloride In n-heptane for 5h; Heating;

: 77-99-6
1,1,1-tri(hydroxymethyl)propane

: 1821-12-1
4-Phenylbutyric acid

: 1,1,1-tri(4-phenylbutyroxymethyl)propane

Conditions

Conditions	Yield
tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 24h; Heating;	99%
With molecualar sevies 4A; tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene at 120℃; for 24h;	99%

: 143-10-2
decylthiol

: 1821-12-1
4-Phenylbutyric acid

: S-decyl 4-phenylbutanethioate

Conditions

Conditions	Yield
tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 17h; Heating;	99%
With molecular sevies 4A; tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene at 120℃; for 17h;	99%

4-Phenylbutyric acid Chemical Properties

Molecule structure of 4-Phenylbutyric acid (CAS NO.1821-12-1):

IUPAC Name: 4-Phenylbutanoic acid
Molecular Weight: 164.20108 g/mol
Molecular Formula: C₁₀H₁₂O₂
Melting Point: 49-51 °C(lit.)
Index of Refraction: 1.534
Molar Refractivity: 46.63 cm³
Molar Volume: 149.8 cm³
Surface Tension: 43.6 dyne/cm
Density: 1.095 g/cm³
Flash Point: 187.9 °C
Enthalpy of Vaporization: 55.99 kJ/mol
Boiling Point: 290.7 °C at 760 mmHg
Vapour Pressure: 0.000934 mmHg at 25 °C
Water Solubility: 5.3 g/L at 40 °C
XLogP3: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Exact Mass: 164.08373
MonoIsotopic Mass: 164.08373
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
Canonical SMILES: C1=CC=C(C=C1)CCCC(=O)O
InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
EINECS: 217-341-8
Product Categories: Pharmaceutical Raw Materials;Organic acids;C10;Carbonyl Compounds;Carboxylic Acids

4-Phenylbutyric acid Uses

4-Phenylbutyric acid (CAS NO.1821-12-1) is used for the synthesis of dyes. It is also used as the intermediate of drug synthesis.

4-Phenylbutyric acid Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36-26
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29163900

4-Phenylbutyric acid Specification

4-Phenylbutyric acid (CAS NO.1821-12-1) is also named as 1-Phenylbutyric acid ; 4-Phenylbutyric acid ; AI3-12065 ; Benzenebutyric acid ; NSC 295 ; gamma-Phenylbutyric acid ; omega-Phenylbutanoic acid . 4-Phenylbutyric acid (CAS NO.1821-12-1) is white to slightly yellowish crystalline powder.

Product Name

4-Phenylbutyric acid

Synthetic route

4-Phenylbutyric acid Chemical Properties

4-Phenylbutyric acid Uses

4-Phenylbutyric acid Safety Profile

4-Phenylbutyric acid Specification

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