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540-42-1

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Basic Information
CAS No.: 540-42-1
Name: Isobutyl propionate
Article Data: 10
Molecular Structure:
Molecular Structure of 540-42-1 (Isobutyl propionate)
Formula: C7H14O2
Molecular Weight: 130.187
Synonyms: Propionicacid, isobutyl ester (6CI,7CI,8CI);2-Methylpropyl propanoate;2-Methylpropylpropionate;Isobutyl propanoate;Isobutyl propionate;NSC 8450;
EINECS: 208-746-0
Density: 0.879 g/cm3
Melting Point: -71 °C
Boiling Point: 135.1 °C at 760 mmHg
Flash Point: 26.1 °C
Solubility: Insoluble in water
Appearance: clear colorless liquid
Hazard Symbols: R10:;
Risk Codes: 10
Safety: 16
PSA: 26.30000
LogP: 1.59560
Synthetic route
78-83-1

2-methyl-propan-1-ol

802294-64-0

propionic acid

540-42-1

isobutyl propionate

Conditions
ConditionsYield
With salicylic acid resin supported FeCl3 In benzene at 125℃; for 2.2h;95%
With sodium hydrogen sulfate for 0.5h; Esterification; Heating;95.1%
With DOOl-AlCl3 superacid resin for 4.8h; Heating;90%
With zeolite HY at 120℃; for 6h; Product distribution; Further Variations:; Reagents; var. time;46 % Turnov.
With Novozym435 (lipase B from Candida antarctica; immobilized on macroporous polyacrylic resin beads) In neat (no solvent) at 40℃; for 10h; Kinetics; Temperature; Time; Concentration; Enzymatic reaction;
78-83-1

2-methyl-propan-1-ol

123-62-6

propionic acid anhydride

540-42-1

isobutyl propionate

Conditions
ConditionsYield
84%
78-83-1

2-methyl-propan-1-ol

79-03-8

propionyl chloride

540-42-1

isobutyl propionate

Conditions
ConditionsYield
With diethyl ether; magnesium
106-63-8

isobutyl acrylate

201230-82-2

carbon monoxide

A

540-42-1

isobutyl propionate

B

126101-13-1

2'-methylpropyl 3-oxopropionate

Conditions
ConditionsYield
With 2,2′,6,6′-tetrakis(dipyrrolyl phosphoramidite)-1,1′-diphenyl; (acetylacetonato)dicarbonylrhodium (l) In toluene at 100℃; under 7600.51 Torr; for 1h; regioselective reaction;
78-83-1

2-methyl-propan-1-ol

N-propionyl-4,6-dimethyl-pyrimidine-2-thione

A

540-42-1

isobutyl propionate

B

22325-27-5

4,6-dimethyl-pyrimidine-2-thione

Conditions
ConditionsYield
Heating;
540-42-1

isobutyl propionate

347840-95-3, 890007-82-6

3-methyl-4-(3,4-dimethoxyphenyl)-1H-5-aminopyrazole

C18H21N3O3

Conditions
ConditionsYield
With acetic acid at 105℃; for 16h;85.71%
790224-39-4

16α-hydroxy-3β-(tert-butyldimethylsiloxy)-5-androsten-17-one

540-42-1

isobutyl propionate

790224-42-9

(S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-(tert-Butyl-dimethyl-silanyloxy)-16,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-propionic acid isobutyl ester

Conditions
ConditionsYield
Stage #1: isobutyl propionate With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; for 0.5h;
Stage #2: 16α-hydroxy-3β-(tert-butyldimethylsiloxy)-5-androsten-17-one In tetrahydrofuran; hexane at -78℃; for 5h;
78%
Stage #1: isobutyl propionate With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; for 0.5h;
Stage #2: 16α-hydroxy-3β-(tert-butyldimethylsiloxy)-5-androsten-17-one In tetrahydrofuran; hexane at -78℃;
78%
870627-29-5

(3S,8R,9S,10R,13S,14S,16R)-16-Hydroxy-3-(4-methoxy-benzyloxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-cyclopenta[a]phenanthren-17-one

540-42-1

isobutyl propionate

(S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-16,17-Dihydroxy-3-(4-methoxy-benzyloxy)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-propionic acid isobutyl ester

Conditions
ConditionsYield
Stage #1: isobutyl propionate With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.5h;
Stage #2: (3S,8R,9S,10R,13S,14S,16R)-16-Hydroxy-3-(4-methoxy-benzyloxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-cyclopenta[a]phenanthren-17-one In tetrahydrofuran at -78℃;
73%
540-42-1

isobutyl propionate

74198-05-3

sodioheptyne

2-methyl-3-oxo-valeric acid isobutyl ester

Conditions
ConditionsYield
With diethyl ether
540-42-1

isobutyl propionate

107-12-0

propiononitrile

Conditions
ConditionsYield
With ammonia; thorium dioxide at 470 - 480℃;
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Chemistry

Molecular Structure:

Molecular Formula: C7H14O2
Molecular Weight: 130.1849
IUPAC Name: 2-Methylpropyl propanoate
Synonyms of Isobutyl propionate (CAS NO.540-42-1): 2-Methyl-1-propyl propanoate ; 2-Methylpropyl propanoate ; 2-Methylpropyl propionate ; 4-02-00-00709 (Beilstein Handbook Reference) ; AI3-28238 ; BRN 1745554 ; EINECS 208-746-0 ; FEMA No. 2212 ; Isobutyl propionate (natural) ; NSC 8450 ; Propanoic acid, 2-methylpropyl ester ; Propionic acid, isobutyl ester ; Isobutyl propionate [UN2394] [Flammable liquid] ; UN2394
CAS NO: 540-42-1
Classification Code: Alphabetical Listings ; Flavors and Fragrances ; I-L ; C6 to C7 ; Carbonyl Compounds ; Esters
Melting point: −71 °C 
Index of Refraction: 1.404
Molar Refractivity: 36.21 cm3
Molar Volume: 147.9 cm3
Surface Tension: 25.5 dyne/cm
Density: 0.879 g/cm3
Flash Point: 26.1 °C
Enthalpy of Vaporization: 37.25 kJ/mol
Boiling Point: 135.1 °C at 760 mmHg
Vapour Pressure: 7.85 mmHg at 25°C

Uses

  Isobutyl propionate (CAS NO.540-42-1) is food spices. Mainly for the preparation of rum, strawberries and other fruits flavor.

Production

  Isobutyl propionate (CAS NO.540-42-1) is the direct esterification by isobutyl alcohol and propionic acid derived

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 5599mg/kg (5599mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Risk Statements of Isobutyl propionate (CAS NO.540-42-1): 10 
R10: Flammable.
Safety Statements: 16 
S16: Keep away from sources of ignition.
RIDADR: UN 2394 3/PG 3
WGK Germany: 2
RTECS: UF4930000
HazardClass: 3.2
PackingGroup: III
Mildly toxic by ingestion. Flammable when exposed to heat or flame, can react vigorously with oxidizing materials. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS, PROPIONIC ACID, and ISOBUTYL ALCOHOL.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid