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Ethyl 2-methylbutyrate
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Name

Ethyl 2-methylbutyrate

 EINECS 231-225-4
CAS No. 7452-79-1 Density 0.879 g/cm3
PSA 26.30000 LogP 1.59560
Solubility 600mg/L at 20℃ Melting Point -93.23°C (estimate)
Formula C7H14O2 Boiling Point 135.1 °C at 760 mmHg
Molecular Weight 130.187 Flash Point 33.4 °C
Transport Information UN 3272 3/PG 3 Appearance clear colorless liquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 7452-79-1 (Ethyl 2-methylbutyrate) Hazard Symbols R10:;
Synonyms

Butyricacid, 2-methyl-, ethyl ester (6CI,7CI,8CI);2-Methylbutyric acid ethyl ester;Ethyl 2-methylbutanoate;Ethyl a-methylbutyrate;NSC 1103;

Article Data 33

Ethyl 2-methylbutyrate Synthetic route

5837-78-5

Ethyl tiglate

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
With 10% Pd/C; hydrogen In methanol under 1500.15 Torr; Inert atmosphere;100%
With methanol; sodium tetrahydroborate; meso-tetraphenylporphyrin iron(III) chloride In tetrahydrofuran at 30℃; for 2h;

ethyl 2-methyl-2-butenoate

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
With C40H56N2RuSi4; hydrogen In toluene at 25℃; under 760.051 Torr; for 6h; Schlenk technique;99%
With ethanol; (BQ‑NCOP)IrHCl; sodium t-butanolate at 60℃; for 12h; Inert atmosphere; Schlenk technique; Sealed tube; chemoselective reaction;> 99 %Chromat.
119770-04-6

ethyl α-methyl-γ-(vinylsulfonyl)butyrate

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
With aluminium amalgam In tetrahydrofuran; water for 10h; Ambient temperature;60%
116-53-0, 600-07-7

2-Methylbutanoic acid

64-17-5

ethanol

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
With sulfuric acid; toluene unter Entfernen des entstehenden Wassers;
With sulfuric acid at 80℃; for 2h; Product distribution / selectivity;
80163-58-2

(+/-)-ethyl ethylmethylmalonate

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
at 170℃;
42274-17-9, 80163-58-2, 80226-12-6, 103302-97-2

(+)-ethyl ethylmethylmalonate

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
at 170℃;
64-17-5

ethanol

108-12-3

isopentanoyl chloride

7452-79-1

ethyl 2-methylbutyrate

20521-48-6

2-Chlor-2-methyl-butin-(3)-saeure-aethylester

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In ethanol
16509-44-7

ethyl (Z)-2-methyl-2-butenoate

7452-79-1

ethyl 2-methylbutyrate

Conditions
ConditionsYield
With sodium hydrogen telluride In ethanol for 2h; Ambient temperature;9 % Spectr.
With sodium hydrogen telluride In ethanol for 2h; Product distribution; Ambient temperature; other reagent;9 % Spectr.
16509-44-7

ethyl (Z)-2-methyl-2-butenoate

A

7452-79-1

ethyl 2-methylbutyrate

B

5837-78-5

Ethyl tiglate

C

3070-65-3

ethyl 2-methylenebutyrate

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In ethanol at 20℃; for 0.0833333h; Product distribution; the formed intermediates are separated with gas chromatography and detected with 1H-NMR-spectroscopy after several times;A 47.9 % Chromat.
B 50.7 % Chromat.
C 0.2 % Chromat.

Ethyl 2-methylbutyrate Specification

The Ethyl 2-methylbutyrate is an organic compound with the formula C7H14O2. The IUPAC name of this chemical is ethyl 2-methylbutanoate. With the CAS registry number 7452-79-1, it is also named as Butyric acid, 2-methyl-, ethyl ester (8CI). The product's categories are Pharmaceutical Intermediates; Organics; C6 to C7; Carbonyl Compounds; Esters; Alphabetical Listings; E-F; Flavors and Fragrances; Certified Natural Products Flavors and Fragrances. Besides, it is a clear colorless liquid, which should be stored in cool and dry place. It can be used as food additives.

Physical properties about Ethyl 2-methylbutyrate are: (1)ACD/LogP: 2.12; (2)ACD/LogD (pH 5.5): 2.12; (3)ACD/LogD (pH 7.4): 2.12; (4)ACD/BCF (pH 5.5): 23.99; (5)ACD/BCF (pH 7.4): 23.99; (6)ACD/KOC (pH 5.5): 338.4; (7)ACD/KOC (pH 7.4): 338.4; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.404; (12)Molar Refractivity: 36.21 cm3; (13)Molar Volume: 147.9 cm3; (14)Polarizability: 14.35×10-24cm3; (15)Surface Tension: 25.5 dyne/cm; (16)Density: 0.879 g/cm3; (17)Flash Point: 33.4 °C; (18)Enthalpy of Vaporization: 37.25 kJ/mol; (19)Boiling Point: 135.1 °C at 760 mmHg; (20)Vapour Pressure: 7.85 mmHg at 25°C.

Preparation: this chemical can be prepared by ethyl a-methyl-g-(vinylsulfonyl)butyrate. This reaction will need reagentalumiνm amalgam and solvent tetrahydrofuran. The reaction time is 10 hours at ambient temperature. The yield is about 60%.



Uses of Ethyl 2-methylbutyrate: it can be used to produce 2-methyl-2-naphthalen-2-yl-butyric acid ethyl ester at temperature of 40 °C. It will need reagent Pd(OAc)2, LiHMDS, 2-P(t-Bu)2-2'-NMe2-1,1'-naphthyl and solvent toluene with reaction time of 17 hours. The yield is about 54%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C)CC
(2)InChI: InChI=1/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
(3)InChIKey: HCRBXQFHJMCTLF-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
(5)Std. InChIKey: HCRBXQFHJMCTLF-UHFFFAOYSA-N

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