Isobutyl propionate supplier

Name
Isobutyl propionate
EINECS 208-746-0
CAS No. 540-42-1
Article Data10
CAS DataBase
Density 0.879 g/cm³
Solubility Insoluble in water
Melting Point -71 °C
Formula C₇H₁₄O₂
Boiling Point 135.1 °C at 760 mmHg
Molecular Weight 130.187
Flash Point 26.1 °C
Transport Information
Appearance clear colorless liquid
Safety 16
Risk Codes 10
Molecular Structure
Hazard Symbols R10:;
Synonyms Propionicacid, isobutyl ester (6CI,7CI,8CI);2-Methylpropyl propanoate;2-Methylpropylpropionate;Isobutyl propanoate;Isobutyl propionate;NSC 8450;
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

Conditions	Yield
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

Conditions	Yield
	84%

: 78-83-1
2-methyl-propan-1-ol

: 79-03-8
propionyl chloride

: 540-42-1
isobutyl propionate

Conditions

Conditions	Yield
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

Conditions	Yield
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;

...Expand

: 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

Conditions	Yield
Heating;

...Expand

: 540-42-1
isobutyl propionate

: 347840-95-3, 890007-82-6
3-methyl-4-(3,4-dimethoxyphenyl)-1H-5-aminopyrazole

: C18H21N3O3

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With diethyl ether

: 540-42-1
isobutyl propionate

: 107-12-0
propiononitrile

Conditions

Conditions	Yield
With ammonia; thorium dioxide at 470 - 480℃;

: 540-42-1
isobutyl propionate

A: 71-23-8
propan-1-ol

B: 565-69-5
ethyl isopropyl ketone

C: 78-83-1
2-methyl-propan-1-ol

D: 78-84-2
isobutyraldehyde

E: 96-22-0
pentan-3-one

F: 565-80-0
2,4-dimethylpentan-3-one

Conditions

Conditions	Yield
With neodymium(III) oxide at 400℃; Product distribution; influence of temperature, other catalyst (Er2O3), water;

...Expand

: 540-42-1
isobutyl propionate

: 152574-68-0
1-Naphthalen-1-ylmethyl-1H-benzotriazole

: 204760-97-4
1-Benzotriazol-1-yl-4-methyl-1-naphthalen-1-yl-pentan-2-one

Conditions

Conditions	Yield
With n-butyllithium 1.) THF, -78 deg C, 15 min, 2.) THF, -78 deg C; Yield given. Multistep reaction;

: 540-42-1
isobutyl propionate

: 100-52-7
benzaldehyde

A: 3-Hydroxy-2-methyl-3-phenyl-propionic acid isobutyl ester

B: 2-(4-Formyl-phenyl)-propionic acid isobutyl ester

C: 2-(4-Formyl-cyclohexa-2,4-dienyl)-propionic acid isobutyl ester

Conditions

Conditions	Yield
Yield given. Multistep reaction. Yields of byproduct given;
Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

: 540-42-1
isobutyl propionate

: 64-19-7
acetic acid

boron fluorid-acetic acid: boron fluorid-acetic acid

A: 540-88-5
acetic acid tert-butyl ester

B: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
at 100℃;

...Expand

: 540-42-1
isobutyl propionate

: 7664-41-7
ammonia

ThO2: ThO2

A: 107-12-0
propiononitrile

B: 79-05-0
Propionamid

Conditions

Conditions	Yield
at 480 - 490℃;

...Expand

: C16H30O3Si

: 540-42-1
isobutyl propionate

A: C23H44O5Si

B: C23H44O5Si

Conditions

Conditions	Yield
Stage #1: isobutyl propionate With n-butyllithium; diisopropylamine In tetrahydrofuran at -78℃; Stage #2: C16H30O3Si In tetrahydrofuran Further stages.;

...Expand

: 540-42-1
isobutyl propionate

: 790224-45-2
(S)-2-[(3S,8R,9S,10R,13S,14S,17S)-3-(tert-Butyl-dimethyl-silanyloxy)-17-hydroxy-10,13-dimethyl-16-oxo-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

Conditions	Yield
Multi-step reaction with 2 steps 1.1: LDA / tetrahydrofuran; hexane / 0.5 h / -78 °C 1.2: 78 percent / tetrahydrofuran; hexane / 5 h / -78 °C 2.1: 91 percent / tetrapropylammonium perruthenate; N-morpholine N-oxide; 4A MS / CH2Cl2 / 4 h / 20 °C View Scheme

: 540-42-1
isobutyl propionate

: 790224-48-5
(S)-2-[(3S,8R,9S,10R,13S,14S,16S,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

Conditions	Yield
Multi-step reaction with 3 steps 1.1: LDA / tetrahydrofuran; hexane / 0.5 h / -78 °C 1.2: 78 percent / tetrahydrofuran; hexane / 5 h / -78 °C 2.1: 91 percent / tetrapropylammonium perruthenate; N-morpholine N-oxide; 4A MS / CH2Cl2 / 4 h / 20 °C 3.1: 81 percent / CeCl3*7H2O; NaBH4 / tetrahydrofuran / 1 h / 0 °C View Scheme

: 540-42-1
isobutyl propionate

: C46H66O16

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: LDA / tetrahydrofuran; hexane / 0.5 h / -78 °C 1.2: 78 percent / tetrahydrofuran; hexane / 5 h / -78 °C 2.1: 91 percent / tetrapropylammonium perruthenate; N-morpholine N-oxide; 4A MS / CH2Cl2 / 4 h / 20 °C 3.1: 81 percent / CeCl3*7H2O; NaBH4 / tetrahydrofuran / 1 h / 0 °C 4.1: 4A MS / CH2Cl2 / 0.25 h / 20 °C 4.2: 64 percent / TMSOTf / CH2Cl2 / 1 h / -20 °C 5.1: 86 percent / Pd(MeCN)2Cl2 / acetone; H2O / 20 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: LDA / tetrahydrofuran; hexane / 0.5 h / -78 °C
1.2: 78 percent / tetrahydrofuran; hexane / 5 h / -78 °C
2.1: 91 percent / tetrapropylammonium perruthenate; N-morpholine N-oxide; 4A MS / CH2Cl2 / 4 h / 20 °C
3.1: 81 percent / CeCl3*7H2O; NaBH4 / tetrahydrofuran / 1 h / 0 °C
4.1: 4A MS / CH2Cl2 / 0.25 h / 20 °C
4.2: 64 percent / TMSOTf / CH2Cl2 / 1 h / -20 °C
5.1: 86 percent / Pd(MeCN)2Cl2 / acetone; H2O / 20 °C
View Scheme

: 540-42-1
isobutyl propionate

: 790224-51-0
C70H122O16Si4

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: LDA / tetrahydrofuran; hexane / 0.5 h / -78 °C 1.2: 78 percent / tetrahydrofuran; hexane / 5 h / -78 °C 2.1: 91 percent / tetrapropylammonium perruthenate; N-morpholine N-oxide; 4A MS / CH2Cl2 / 4 h / 20 °C 3.1: 81 percent / CeCl3*7H2O; NaBH4 / tetrahydrofuran / 1 h / 0 °C 4.1: 4A MS / CH2Cl2 / 0.25 h / 20 °C 4.2: 64 percent / TMSOTf / CH2Cl2 / 1 h / -20 °C View Scheme

Yield

Multi-step reaction with 4 steps
1.1: LDA / tetrahydrofuran; hexane / 0.5 h / -78 °C
1.2: 78 percent / tetrahydrofuran; hexane / 5 h / -78 °C
2.1: 91 percent / tetrapropylammonium perruthenate; N-morpholine N-oxide; 4A MS / CH2Cl2 / 4 h / 20 °C
3.1: 81 percent / CeCl3*7H2O; NaBH4 / tetrahydrofuran / 1 h / 0 °C
4.1: 4A MS / CH2Cl2 / 0.25 h / 20 °C
4.2: 64 percent / TMSOTf / CH2Cl2 / 1 h / -20 °C
View Scheme

: dibutyltin(IV) oxide

: 540-42-1
isobutyl propionate

: 7732-18-5
water

A: (((CH2)3CH3)2Sn)8(O2CC2H5)4

B: 1,7-dipropanoyloxyoctabutyltetrastannoxane

Conditions

Conditions	Yield
In neat (no solvent) byproducts: NH3, stannoxane oligomer; heating mixt. of Sn-compd. and ester to 200°C, cooling, addn. of excess water at room temp. (pptn.); collection (filtration); product mixt. not sepd., detd. by (1)H-, (13)C-and (119)Sn-NMR spectroscopy;

...Expand

: dibutyltin(IV) oxide

: 540-42-1
isobutyl propionate

: 1-propyloxy-3-isobutyloxy-tetrabutyldistannoxane

Conditions

Conditions	Yield
In neat (no solvent) stirring (200°C);

Isobutyl propionate Chemical Properties

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

Isobutyl propionate Uses

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

Isobutyl propionate Production

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

Isobutyl propionate 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.

Isobutyl propionate Consensus Reports

Reported in EPA TSCA Inventory.

Isobutyl propionate 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.

Isobutyl propionate Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

Product Name

Isobutyl propionate

Synthetic route

Isobutyl propionate Chemical Properties

Isobutyl propionate Uses

Isobutyl propionate Production

Isobutyl propionate Toxicity Data With Reference

Isobutyl propionate Consensus Reports

Isobutyl propionate Safety Profile

Isobutyl propionate Standards and Recommendations

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