3,5,5-Trimethylhexanoic acid supplier

Name
3,5,5-Trimethylhexanoic acid
EINECS 221-975-0
CAS No. 3302-10-1
Article Data29
CAS DataBase
Density 0.919g/cm³
Solubility sparingly soluble Hazard Codes XiRisk Statements 36/37/38Safety Statements 24/25RIDADR 3265HazardClass 8PackingGroup III
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols
Synonyms 3,5,5-Trimethyl-n-hexanoicacid; 3,5,5-Trimethylcaproic acid; 3,5,5-Trimethylhexanoic acid; Kyowanoic N;NSC 52185
PSA 37.30000
LogP 2.53340

Synthetic route

: 107-39-1
2,4,4-trimethyl-1-pentene

: 201230-82-2
carbon monoxide

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With bis(acetylacetonato)palladium(II); 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); toluene-4-sulfonic acid; acetic acid In water at 120℃; under 30003 Torr; for 20h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; Autoclave;	99%
With palladium(II) acetylacetonate; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); toluene-4-sulfonic acid; acetic acid In water at 120℃; under 30003 Torr; for 20h; Reagent/catalyst; Sealed tube; Inert atmosphere; Autoclave;	99%
With bis(acetylacetonato)palladium(II); trifluorormethanesulfonic acid; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine) In water at 120℃; under 30003 Torr; for 2h; Inert atmosphere; Autoclave;
With sulfuric acid; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); water; palladium(II) acetylacetonate; acetic acid at 120℃; under 11251.1 - 18751.9 Torr; for 3h; Koch-Haaf Carboxylation; Autoclave; Inert atmosphere;
With bis(acetylacetonato)palladium(II); sulfuric acid; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); acetic acid In water at 120℃; under 11251.1 Torr; for 3h; Inert atmosphere; Autoclave;

: 5435-64-3
3,5,5-trimethyl hexanal

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With oxygen; valerianate de potassium; iron In water at 60℃; for 6h; Product distribution / selectivity;	98.5%
With oxygen; potassium isononanoate In water at 60℃; for 6h; Product distribution / selectivity;	97.6%
With oxygen; iron at 60℃; for 6h; Product distribution / selectivity;	96.4%

: 107-39-1
2,4,4-trimethyl-1-pentene

: 64-18-6
formic acid

: 107-40-4
2,4,4-trimethylpent-2-ene

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With pyadbpx; palladium diacetate; toluene-4-sulfonic acid In tetrahydrofuran; water at 100℃; for 20h; Inert atmosphere; Schlenk technique; Sealed tube;	95%

...Expand

: 3452-97-9, 140237-84-9, 140237-85-0
isononanol

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With sodium tungstate (VI) dihydrate; dihydrogen peroxide; methyl tri-n-octyl ammonium hydrogen sulfate at 90℃; for 4h; pH=1; Reagent/catalyst; Temperature; pH-value;	91%
With chromium(VI) oxide; acetic acid
Multi-step reaction with 2 steps 1: air; silver / 410 - 430 °C 2: air; magnesium acetate; glacial acetic acid / 25 °C View Scheme
With oxygen; palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In water at 100℃; for 48h;	47 %Spectr.

: 5435-64-3
3,5,5-trimethyl hexanal

A: 90726-43-5
3,5,5-trimethylhexanamide

B: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With H2SO4*2NH2OH; Rh(OH)x/Al2O3 In water for 7h; Heating;	A 81% B 5 % Chromat.

: 90252-84-9
5,5-dimethyl-3-methylenehexanoic acid

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With hydrogen; platinum(IV) oxide In methanol; water

: 3851-87-4
bis(3,5,5-trimethylhexanoyl) peroxide

A: 540-84-1
2,2,4-trimethylpentane

B: 16325-63-6
2,4,4-trimethylpentan-1-ol

C: 72493-27-7
2,2,4,7,9,9-hexamethyldecane

D: 3302-10-1
3,5,5-trimethylhexanoic acid

E: 94376-47-3
bis(3,5,5-trimethylhexanoic) anhydride

F: 2,4,4-trimethylpentyl 3,5,5-trimethylhexanoate

Conditions

Conditions	Yield
With pentadecane at 80℃; under 750060 Torr; Product distribution; Rate constant; Thermodynamic data; var. of temp., pressure, solvent, EA, ΔV(excit.);	A 0.625 mol B 0.009 mol C 0.394 mol D 0.038 mol E 0.005 mol F 0.126 mol

...Expand

: 3851-87-4
bis(3,5,5-trimethylhexanoyl) peroxide

A: 3302-10-1
3,5,5-trimethylhexanoic acid

B: 2,4,4-trimethylpentyl 3,5,5-trimethylhexanoate

Conditions

Conditions	Yield
With 2-methylundecane In acetonitrile at 70℃; under 1500120 Torr; for 16h; Rate constant; Thermodynamic data; Kinetics; var. of solvent, temp., pressure, without additive, EA, ΔV(excit.);

3,5,5-trimethyl-hexanal-dimethylacetal: 3,5,5-trimethyl-hexanal-dimethylacetal

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With formic acid; oxygen; cobalt(II) acetate

: 408340-33-0
3,5,5-trimethyl-hexane-1,1-dithiol

: 7697-37-2
nitric acid

A: 3302-10-1
3,5,5-trimethylhexanoic acid

B: 3302-09-8
2,4,4-trimethylpentanoic acid

...Expand

: 86178-10-1
1-hydroxy-3,5,5-trimethyl-hexyl hydroperoxide

A: 3302-10-1
3,5,5-trimethylhexanoic acid

B: 7732-18-5
water

Conditions

Conditions	Yield
beim Erhitzen;

: 107-39-1
2,4,4-trimethyl-1-pentene

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: KCl / liquid sulphur dioxide 2: water / und anschliessenden Erhitzen 3: H2 / PtO2 / methanol; H2O View Scheme

: 92442-17-6
(3-neopentyl-but-3-enoyl)-sulfamoyl chloride

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: water / und anschliessenden Erhitzen 2: H2 / PtO2 / methanol; H2O View Scheme

: 107-39-1
2,4,4-trimethyl-1-pentene

: 64-19-7
acetic acid

: 3302-10-1
3,5,5-trimethylhexanoic acid

Conditions

Conditions	Yield
With palladium(II) acetylacetonate; carbon monoxide; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); toluene-4-sulfonic acid; palladium at 20 - 120℃; under 30003 Torr; for 20h; Inert atmosphere; Autoclave;
With palladium(II) acetylacetonate; carbon monoxide; sulfuric acid; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); palladium In water at 20 - 120℃; under 11251.1 - 18751.9 Torr; for 3h; Inert atmosphere; Autoclave;

: 107-39-1
2,4,4-trimethyl-1-pentene

: 107-40-4
2,4,4-trimethylpent-2-ene

: 111-66-0
oct-1-ene

: 201230-82-2
carbon monoxide

A: 3302-10-1
3,5,5-trimethylhexanoic acid

B: 112-05-0
nonanoic acid

Conditions

Conditions	Yield
With sulfuric acid; 2,2'-bis(tert-butyl(pyridin-2-yl)phosphaneyl)-1,1'-binaphthalene; acetic acid; palladium dichloride at 80℃; under 30003 Torr; for 20h; regioselective reaction;

...Expand

: 3302-10-1
3,5,5-trimethylhexanoic acid

: zinc(II) oxide

: tetrazinc μ4-oxohexa-mu.-3,5,5-trimethylhexanoate

Conditions

Conditions	Yield
In toluene mixt. 3,5,5-trimethylhexanoic acid (6 equiv.) and zinc oxide (4 equiv.)and toluene heated with stirring for 3 h (water removed); product filtered, solvent removed from filtrate, purified by distillation; elem. anal.;	99%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2-methylpentan-1-ol

: C30H58O5

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene at 135℃; for 7h; Inert atmosphere;	99%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 16090-01-0
3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropan-1-ol

: bis(3,5,5-trimethylhexanoic acid) 2,2,6,6-tetramethyl-4-oxaheptane-1,7-diyl ester

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene at 135℃; Inert atmosphere;	96%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 3851-87-4
bis(3,5,5-trimethylhexanoyl) peroxide

Conditions

Conditions	Yield
With dihydrogen peroxide In pentane at 70 - 80℃; for 8h; Solvent; Temperature;	94%
With dmap; dihydrogen peroxide; dicyclohexyl-carbodiimide In dichloromethane at -5 - 0℃; for 2h; Inert atmosphere;	72%
Stage #1: 3,5,5-trimethylhexanoic acid With dmap; dihydrogen peroxide In dichloromethane at -15℃; for 0.166667h; Inert atmosphere; Stage #2: With dicyclohexyl-carbodiimide In dichloromethane at -15 - 10℃; for 1.5h; Inert atmosphere;

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 2-ethyl-2-(3-hydroxy-2,2-dimethylpropoxymethyl)hexane-1-ol

: C32H62O5

Conditions

Conditions	Yield
With sulfuric acid In toluene at 135℃; for 14h; Inert atmosphere;	93%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 1062512-43-9
C6H18N3O3P

: 1186486-23-6
N-methoxy-N,3,5,5-tetramethylhexanamide

Conditions

Conditions	Yield
In toluene at 60℃;	92%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 2-ethyl-2-(3-hydroxy-2,2-dimethylpropoxymethyl)-propane-1,3-diol

: C38H72O7

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene at 42℃; Inert atmosphere; Heating;	86%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 124-40-3
dimethyl amine

: N,N,3,5,5-Pentamethylhexanamide

Conditions

Conditions	Yield
With sodium phosphinate at 175℃; Inert atmosphere;	86%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 6649-77-0
1-(2-methyl-propyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

: C24H36N2O

Conditions

Conditions	Yield
With dmap; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetonitrile at 20℃; for 18h;	85.5%

: 504-29-0
2-aminopyridine

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 2-chloro-3-(4,4-dimethylpentan-2-yl)imidazo[1,2-α]pyridine

Conditions

Conditions	Yield
Stage #1: 3,5,5-trimethylhexanoic acid With thionyl chloride In chloroform at 90℃; for 2h; Inert atmosphere; Sealed tube; Stage #2: 2-aminopyridine With triethylamine In chloroform at 25 - 90℃; for 6h; Inert atmosphere; Sealed tube;	83%

: 108-05-4
vinyl acetate

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 86273-22-5
vinyl 3,5,5-trimethyl-hexanoate

Conditions

Conditions	Yield
With 1,10-Phenanthroline; palladium diacetate at 140℃; under 15001.5 Torr; for 1.25h; Pressure; Reagent/catalyst; Time;	80%
With 1,10-Phenanthroline; palladium diacetate at 140℃; under 15001.5 Torr; for 1.25h;	80%
With sulfuric acid; mercury(II) diacetate at 75℃;

: 67-56-1
methanol

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 71500-39-5
methyl 3,5,5-trimethylhexanoate

Conditions

Conditions	Yield
With acetyl chloride for 4h; Inert atmosphere; Reflux;	80%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 1730-25-2
allylmagnesium bromide

: 84092-29-5
7,9,9-trimethyldec-1-en-5-one

Conditions

Conditions	Yield
With copper(l) chloride In tetrahydrofuran for 8h; Ambient temperature;	79%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 941867-84-1
1-ethyl-1H-indole-3-carbohydrazide

: 1442421-79-5
C20H27N3O

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Reflux;	78%

: 105-38-4
vinyl propionate

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 86273-22-5
vinyl 3,5,5-trimethyl-hexanoate

Conditions

Conditions	Yield
With 1,10-Phenanthroline; palladium diacetate at 140℃; under 15001.5 Torr; for 1.25h;	77%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 1-acetyl-5-(2-(methylthio)ethyl)pyrrolidine-2,4-dione

: 1527499-57-5
1-acetyl-3-(1-hydroxy-3,5,5-trimethylhexylidene)-5-(2-(methylthio)ethyl)pyrrolidine-2,4-dione

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃;	74%

: 15317-58-5
1H-indole-3-carboxylic acid hydrazide

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 1442421-70-6
C18H23N3O

Conditions

Conditions	Yield
With trichlorophosphate at 80℃; for 3h;	71%

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 32479-73-5
1,3-diethylbarbituric acid

: C17H28N2O4

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃;	71%

: 504-29-0
2-aminopyridine

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 2-(3,5,5-trimethylhexanamido)pyridine 1-oxide

Conditions

Conditions	Yield
Stage #1: 3,5,5-trimethylhexanoic acid With thionyl chloride; triethylamine In chloroform at 70℃; for 2h; Reflux; Stage #2: 2-aminopyridine With triethylamine In chloroform at 0℃; for 8h; Stage #3: With 3-chloro-benzenecarboperoxoic acid In chloroform at 20℃; for 3h;	70%

: 6479-18-1
1-methyl-2(1H)-quinoxalinone

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 1-methyl-3-(2,4,4-trimethylpentyl)quinoxalin-2(1H)-one

Conditions

Conditions	Yield
With tris(bipyridine)ruthenium(II) dichloride hexahydrate In dimethyl sulfoxide at 20℃; for 9h; Schlenk technique; Irradiation; regioselective reaction;	69%

: 5448-47-5
1H-indol-3-acetohydrazide

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 1442422-03-8
C19H25N3O

Conditions

Conditions	Yield
With trichlorophosphate at 80℃; for 5h;	66%

: 3302-10-1
3,5,5-trimethylhexanoic acid

A: 3378-63-0
3,5,5-trimethylhexylamine

B: 90726-43-5
3,5,5-trimethylhexanamide

C: 926-75-0
bis(3,5,5-trimethylhexyl)amine

Conditions

Conditions	Yield
Stage #1: 3,5,5-trimethylhexanoic acid With cyclopentyl methyl ether; ammonia at 200℃; under 4500.45 Torr; Sealed tube; Green chemistry; Stage #2: With cyclopentyl methyl ether; ammonia; hydrogen at 200℃; under 42004.2 Torr; for 6.5h; Cooling with ice; Green chemistry;	A 60% B 21% C 14%

...Expand

: 3302-10-1
3,5,5-trimethylhexanoic acid

: C9H14N2O4

: C18H30N2O5

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃;	42%

: 3685-62-9
1-allylbarbituric acid

: 3302-10-1
3,5,5-trimethylhexanoic acid

: C16H24N2O4

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃;	40%

: 102-81-8
N,N-dibutyl amino-2 ethanol

: 3302-10-1
3,5,5-trimethylhexanoic acid

: 102013-84-3
3,5,5-trimethyl-hexanoic acid-(2-dibutylamino-ethyl ester)

Conditions

Conditions	Yield
at 180 - 200℃;

3,5,5-Trimethylhexanoic acid Chemical Properties

Molecular Structure of 3,5,5-Trimethylhexanoic acid (CAS No.3302-10-1):

Molecular Formula: C₉H₁₈O₂
Molecular Weight: 158.23802
CAS No: 3302-10-1
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 26.3 Å²
Index of Refraction: 1.438
Molar Refractivity: 45.23 cm³
Molar Volume: 172.1 cm³
Surface Tension: 30.4 dyne/cm
Density: 0.919 g/cm³
Flash Point: 109.4 °C
Enthalpy of Vaporization: 52.89 kJ/mol
Boiling Point: 243.3 °C at 760 mmHg
Vapour Pressure: 0.0107 mmHg at 25°C
Appearence: Colourless liquid
IUPAC Name: 3,5,5-Trimethylhexanoic acid
Canonical SMILES: CC(CC(=O)O)CC(C)(C)C
InChI: InChI=1S/C₉H₁₈O₂/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKey: OILUAKBAMVLXGF-UHFFFAOYSA-N
Product Categories: Organic acids

3,5,5-Trimethylhexanoic acid Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
RIDADR: 3265
HazardClass: 8
PackingGroup: III

3,5,5-Trimethylhexanoic acid Specification

3,5,5-Trimethylhexanoic acid (CAS No.3302-10-1), it also can be called Hexanoic acid, 3,5,5-trimethyl- .

Product Name

3,5,5-Trimethylhexanoic acid

Synthetic route

3,5,5-Trimethylhexanoic acid Chemical Properties

3,5,5-Trimethylhexanoic acid Safety Profile

3,5,5-Trimethylhexanoic acid Specification

Related Products

Hot Products