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1-Chloroisobutyl propionate
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Name

1-Chloroisobutyl propionate

 EINECS N/A
CAS No. 58304-65-7 Density 1.03 g/cm3
PSA 26.30000 LogP 2.16050
Solubility N/A Melting Point N/A
Formula C7H13ClO2 Boiling Point 166.7 °C at 760 mmHg
Molecular Weight 164.632 Flash Point 56.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 58304-65-7 (1-Chloroisobutyl propionate) Hazard Symbols N/A
Synonyms

1-Propanol,1-chloro-2-methyl-, propanoate (9CI);1-Chloro-2-methylpropyl propanoate;1-Chloroisobutyl propionate;

Article Data 12

1-Chloroisobutyl propionate Synthetic route

79-03-8

propionyl chloride

78-84-2

isobutyraldehyde

58304-65-7

propanoic acid,1-chloro-2-methylpropyl ester

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
32%
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With 2,4,6-trimethyl-pyridine In dichloromethane

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

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