1-Chloroisobutyl propionate supplier

Name
1-Chloroisobutyl propionate
EINECS
CAS No. 58304-65-7
Article Data12
CAS DataBase
Density 1.03 g/cm³
Solubility
Melting Point
Formula C₇H₁₃ClO₂
Boiling Point 166.7 °C at 760 mmHg
Molecular Weight 164.632
Flash Point 56.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Propanol,1-chloro-2-methyl-, propanoate (9CI);1-Chloro-2-methylpropyl propanoate;1-Chloroisobutyl propionate;
PSA 26.30000
LogP 2.16050

Synthetic route

: 79-03-8
propionyl chloride

: 78-84-2
isobutyraldehyde

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

Conditions

Conditions	Yield
at 0 - 5℃; for 4h;	38%
at 0 - 5℃; for 4h; Inert atmosphere;	38%
With zinc(II) chloride at -20 - 20℃; for 18h;	2.7%

: vemurafenib

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 1567346-91-1
1-(5-(4-chlorophenyl)-3-(2,6-difluoro-3-(propylsulfonamido)benzoyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)-2-methylpropyl propionate

Conditions

Conditions	Yield
With tetrabutylammomium bromide; potassium hydroxide In N,N-dimethyl-formamide at 10℃; for 3.5h;	45%
Stage #1: vemurafenib With potassium hydroxide In N,N-dimethyl-formamide at 10℃; for 0.166667h; Stage #2: propanoic acid,1-chloro-2-methylpropyl ester With tetrabutylammomium bromide In N,N-dimethyl-formamide at 10℃; for 3h;	45%

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 649748-09-4
(S)-3-(((tert-butoxycarbonyl)amino)methyl)-5-methylhexanoic acid

: 1026789-39-8
(S)-3-(tert-butoxycarbonylamino-methy)-5-methyl-hexanoic acid 2-methyl-1-propionyloxy-propyl ester

Conditions

Conditions	Yield
Stage #1: (S)-3-(((tert-butoxycarbonyl)amino)methyl)-5-methylhexanoic acid With caesium carbonate In methanol at 20℃; for 4h; Stage #2: propanoic acid,1-chloro-2-methylpropyl ester In N,N-dimethyl-formamide at 50℃; for 5h;	40%
Stage #1: (S)-3-(((tert-butoxycarbonyl)amino)methyl)-5-methylhexanoic acid With caesium carbonate In methanol at 20℃; for 4h; Stage #2: propanoic acid,1-chloro-2-methylpropyl ester In N,N-dimethyl-formamide at 50℃; for 5h;	40%

: (2-(((4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)butyl)-hydroxyphosphinyl)methyl)-4-phenylbutanoyl)-L-leucine N-phenylamide

Å molecular sieves: Å molecular sieves

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 2138-24-1
tetrahexylammonium iodide

: (2-(((4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)butyl)(2-methyl-1-(1-oxopropoxy) propoxy)phosphinyl)methyl)-4-phenylbutanoyl)-L-leucine N-phenylamide

Conditions

Conditions	Yield
	32%

...Expand

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 581106-29-8
[3-[acetyl(phenylmethoxy)amino]propyl]phosphonic acid

: 581106-36-7
[3-[acetyl(phenylmethoxy)amino]propyl]-phosphonic acid bis[2-methyl-1-(1-oxopropoxy)propyl] ester

Conditions

Conditions	Yield
With triethylamine; sodium iodide In various solvent(s) at 60℃; for 6h;	10%
With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; triethylamine; sodium iodide at 60℃; for 6h;

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 150368-48-2
2-Butyl-6-ethoxy-3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]oxy]quinoxaline-5-carboxylic acid

: 150368-49-3
2-methyl-1-(1-oxopropoxy)propyl-2-butyl-6-ethoxy-3-<<2'-1H-tetrazol-5-yl<1,1'-biphenyl>-4-yl>oxy>-5-quinoxalinecarboxylate

Conditions

Conditions	Yield
With 4 A molecular sieve; silver(l) oxide 1.) THF, RT, 5 min, 2.) THF, 65 deg C, 18 h; Yield given. Multistep reaction;

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 147923-09-9
ethyl N-[2-(phosphonomethylamino)-3-(4-biphenylyl)-propionyl]-3-aminopropionate

: 147861-87-8
Ethyl N-{2-[di-(α-propionyloxyisobutyl)-phosphonomethylamino]-3-(4-biphenylyl)-propionyl}-3-aminopropionate

Conditions

Conditions	Yield
With tetra(n-butyl)ammonium hydrogensulfate; 1,8-diazabicyclo-[5,4,0]-undecane; sodium iodide In acetonitrile at 75℃; for 2h;

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 2-ethyl-4,4-dimethyl-1,3-dioxolanium hexachloroantimonate

Conditions

Conditions	Yield
With antimonypentachloride Yield given;
With antimonypentachloride In dichloromethane at -15℃; for 0.166667h; Yield given;

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: C18H30O6PS(3-)*3Ag(1+)

: Potassium; (5E,9E)-1-[bis-(2-methyl-1-propionyloxy-propoxy)-phosphoryl]-6,10,14-trimethyl-pentadeca-5,9,13-triene-1-sulfonate

Conditions

Conditions	Yield
With 2,4,6-trimethyl-pyridine; potassium hydrogencarbonate In dichloromethane

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: C16H16O7PS(3-)*3Ag(1+)

: Potassium; 1-[bis-(2-methyl-1-propionyloxy-propoxy)-phosphoryl]-4-(3-phenoxy-phenyl)-butane-1-sulfonate

Conditions

Conditions	Yield
With 2,4,6-trimethyl-pyridine In dichloromethane

: 150368-60-8
6-(Butoxy)-2-butyl-3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]oxy]quinoxaline-5-carboxylic acid

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 144-55-8
sodium hydrogencarbonate

: 2-Butyl-6-(butyloxy)-3-[[2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]oxy]-5-quinoxalinecarboxylic acid, 2-methyl-1-(1-oxopropoxy)propyl ester

Conditions

Conditions	Yield
With sodium bicarbonate; silica gel In tetrahydrofuran; methanol

...Expand

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 87460-09-1
[Hydroxy-(4-phenylbutyl)phosphinyl]acetic acid,phenylmethyl ester

: [[2-Methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetic acid

Conditions

Conditions	Yield
With 4-methyl-morpholine; sodium hydrogencarbonate; palladium In (methyl)isobutyl ketone; water; toluene

: 4530-20-5
BOC-glycine

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 1616274-54-4
C14H25NO6

Conditions

Conditions	Yield
Stage #1: BOC-glycine With triethylamine In ethyl acetate at 20℃; for 0.166667h; Stage #2: propanoic acid,1-chloro-2-methylpropyl ester With sodium iodide In ethyl acetate Reflux;

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 1616274-56-6
2-(2-methyl-1-(propionyloxy)propoxy)-2-oxoethanaminium trifluoroacetate salt

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: triethylamine / ethyl acetate / 0.17 h / 20 °C 1.2: Reflux 2.1: dichloromethane / 2 h / 0 - 20 °C View Scheme

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 1098011-64-3
1-(2-((1-ethylcarbonyloxyisobutoxycarbonyl)methylcarbamoyl)-3-phenylpropyldisulfanylmethyl)-3-methylsulfanylpropyl ammonium trifluoroacetate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: triethylamine / ethyl acetate / 0.17 h / 20 °C 1.2: Reflux 2.1: dichloromethane / 2 h / 0 - 20 °C 3.1: N-ethyl-N,N-diisopropylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 0.33 h / 20 °C 4.1: formic acid / 1 h / 20 °C View Scheme

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 1616274-74-8
C29H46N2O7S3

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: triethylamine / ethyl acetate / 0.17 h / 20 °C 1.2: Reflux 2.1: dichloromethane / 2 h / 0 - 20 °C 3.1: N-ethyl-N,N-diisopropylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 0.33 h / 20 °C View Scheme

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 1026789-31-0
(S)-3-aminomethyl-5-methylhexanoic acid 2-methyl-1-propionyloxypropyl ester trifluoroacetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: caesium carbonate / methanol / 4 h / 20 °C 1.2: 5 h / 50 °C 2.1: dichloromethane / 20 °C / Cooling with ice View Scheme

: 58304-65-7
propanoic acid,1-chloro-2-methylpropyl ester

: 3-((4-carbamoyl-2,6-difluorophenoxy)methyl)-4-chlorobenzo[b]thiophene-2-carboxylic acid

: 2-methyl-1-(propionyloxy)propyl 3-((4-carbamoyl-2,6-difluorophenoxy)methyl)-4-chlorobenzo[b]thiophene-2-carboxylate

Conditions

Conditions	Yield
With caesium carbonate; sodium iodide In N,N-dimethyl-formamide at 60℃;

1-Chloroisobutyl propionate Specification

The cas register number of 1-Chloroisobutyl propionate is 58304-65-7. It also can be called as 1-Propanol,1-chloro-2-methyl-, 1-propanoate and the Systematic name about this chemical is (1-chloro-2-methyl-propyl) propanoate.

Physical properties about 1-Chloroisobutyl propionate are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.17; (4)#H bond acceptors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 26.3Å²; (7)Index of Refraction: 1.427; (8)Molar Refractivity: 41.02 cm³; (9)Molar Volume: 159.7 cm³; (10)Polarizability: 16.26x10^-24cm³; (11)Surface Tension: 28.3 dyne/cm; (12)Enthalpy of Vaporization: 40.31 kJ/mol; (13)Boiling Point: 166.7 °C at 760 mmHg; (14)Vapour Pressure: 1.77 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCC(=O)OC(C(C)C)Cl
(2)InChI: InChI=1/C7H13ClO2/c1-4-6(9)10-7(8)5(2)3/h5,7H,4H2,1-3H3
(3)InChIKey: IMIXSAYOLYBZBI-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C7H13ClO2/c1-4-6(9)10-7(8)5(2)3/h5,7H,4H2,1-3H3
(5)Std. InChIKey: IMIXSAYOLYBZBI-UHFFFAOYSA-N

Product Name

1-Chloroisobutyl propionate

Synthetic route

1-Chloroisobutyl propionate Specification

Related Products

Hot Products