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24817-51-4

Basic Information
CAS No.: 24817-51-4
Name: FEMA 3632
Article Data: 3
Molecular Structure:
Molecular Structure of 24817-51-4 (FEMA 3632)
Formula: C13H18 O2
Molecular Weight: 206.285
Synonyms: Butyricacid, 2-methyl-, phenethyl ester (8CI); 2-Phenylethyl 2-methylbutanoate;2-Phenylethyl 2-methylbutyrate; Phenethyl 2-methylbutyrate; Phenylethyl2-methylbutyrate; b-Phenylethyl 2-methylbutyrate
EINECS: 246-476-5
Density: 0.975 g/mL at 25 °C(lit.)
Boiling Point: 281.9 °C at 760 mmHg
Flash Point: 108 °C
Solubility: Insoluble in water; soluble in oils
Appearance: Colourless liquid; sweet floral fruity odour with a warm, oily-herbaceous undertone
Safety: Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 26.30000
LogP: 2.81840
Synthetic route
1460-34-0

2-oxo-3(RS)-methylvaleric acid

60-12-8

2-phenylethanol

24817-51-4

2-methyl-butanoic acid 2-phenylethyl ester

Conditions
ConditionsYield
With 3-nitro(diacetoxyiodo)benzene In dichloromethane at 20℃; for 24h; Sealed tube; Darkness; chemoselective reaction;85%
106-98-9

1-butylene

201230-82-2

carbon monoxide

60-12-8

2-phenylethanol

A

24817-51-4

2-methyl-butanoic acid 2-phenylethyl ester

B

7460-74-4

phenethylpentanoate

Conditions
ConditionsYield
With toluene-4-sulfonic acid; palladium(II) bromide; 2-(dicyclohexylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole In toluene at 100℃; under 30003 Torr; for 20h; Overall yield = 96 %; regioselective reaction;
107-01-7

butene-2

201230-82-2

carbon monoxide

60-12-8

2-phenylethanol

A

24817-51-4

2-methyl-butanoic acid 2-phenylethyl ester

B

7460-74-4

phenethylpentanoate

Conditions
ConditionsYield
With toluene-4-sulfonic acid; palladium(II) bromide; 2-(dicyclohexylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole In toluene at 100℃; under 30003 Torr; for 20h; Overall yield = 90 %; regioselective reaction;
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Chemistry

Product Name: FEMA 3632
Synonyms: FEMA 3632 ; 2-Phenylethyl 2-methylbutyrate ; Anatolyl ; 2-Methyl-butanoicaci ;2-Phenylethylester ; 2-Methyl-butyricaciphenethylester ; Benzylcarbinyl2-methylbutyrate ; Beta-phenylethylalpha-methylbutanoate ; Butanoicacid,2-methyl-,2-phenylethylester
CAS NO: 24817-51-4
Molecular Formula: C13H18O2
Molecular Weight:206.28
Molecular Structure:
EINECS: 246-476-5
FEMA: 3632
Mol File: 24817-51-4.mol
Index of Refraction: 1.493
Surface Tension: 34.2 dyne/cm
Density: 0.988 g/cm3
Flash Point: 108 °C
Enthalpy of Vaporization: 52.07 kJ/mol
Boiling Point: 281.9 °C at 760 mmHg
Vapour Pressure: 0.00347 mmHg at 25°C
Appearance: Phenethyl 2-methylbutyrate (CAS NO.24817-51-4) is colorless liquid with roses and fruit flavor.
Solubility: Phenethyl 2-methylbutyrate (CAS NO.24817-51-4) is soluble in ethanol, and most of the non-volatile oil, insoluble in water.

Uses

GB 2760-96 provides  Phenethyl 2-methylbutyrate (CAS NO.24817-51-4)  for the use of spices, mainly for the preparation of honey flavor.

Production

made from esterification of benzene ethanol and 2 - methyl-butyric acid.

Toxicity Data With Reference

1.    

orl-rat LD50:>5 g/kg

    FCTOD7    Food and Chemical Toxicology. 26 (1988),399.
2.    

skn-rbt LD50:>5 g/kg

    FCTOD7    Food and Chemical Toxicology. 26 (1988),399.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
WGK Germany 2
RTECS EK7902510