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Ethyl (S)-2-hydroxy-4-phenylbutyrate

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Name

Ethyl (S)-2-hydroxy-4-phenylbutyrate

EINECS N/A
CAS No. 125639-64-7 Density 1.098 g/cm3
PSA 46.53000 LogP 1.54320
Solubility N/A Melting Point N/A
Formula C12H16O3 Boiling Point 330.936 °C at 760 mmHg
Molecular Weight 208.257 Flash Point 137.587 °C
Transport Information N/A Appearance slightly yellowish oil
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 125639-64-7 (ETHYL (S)-2-HYDROXY-4-PHENYLBUTYRATE) Hazard Symbols N/A
Synonyms

Benzenebutanoicacid, a-hydroxy-, ethyl ester, (S)-;(S)-Ethyl 2-Hydroxy-4-phenylbutanoate;Ethyl (S)-a-hydroxybenzenebutanoate;ethyl (2S)-2-hydroxy-4-phenylbutanoate;benzenebutanoic acid, α-hydroxy-, ethyl ester, (alphaS)-;Ethyl (2S)-2-hydroxy-4-phenylbutanoate;Ethyl(S)-2-hydroxy-4-phenylbutyrate;

Article Data 78

Ethyl (S)-2-hydroxy-4-phenylbutyrate Specification

The Benzenebutanoic acid, α-hydroxy-, ethyl ester, (αS)-, with the CAS registry number 125639-64-7, has the systematic name of ethyl (2S)-2-hydroxy-4-phenylbutanoate. It is a kind of slightly yellowish oil, and belongs to the following product categories: Alcohols, Hydroxy Esters and Derivatives; Chiral Compounds; API intermediates; Aromatics Compounds; Aromatics; Chiral Reagents; Intermediates. And the molecular formula of the chemical is C12H16O3.

The characteristics of Benzenebutanoic acid, α-hydroxy-, ethyl ester, (αS)- are as followings: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 20; (6)ACD/BCF (pH 7.4): 20; (7)ACD/KOC (pH 5.5): 298; (8)ACD/KOC (pH 7.4): 298; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 57.602 cm3; (15)Molar Volume: 189.642 cm3; (16)Polarizability: 22.835×10-24cm3; (17)Surface Tension: 41.679 dyne/cm; (18)Density: 1.098 g/cm3; (19)Flash Point: 137.587 °C; (20)Enthalpy of Vaporization: 60.543 kJ/mol; (21)Boiling Point: 330.936 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)[C@@H](O)CCc1ccccc1
(2)InChI: InChI=1/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1
(3)InChIKey: ZJYKSSGYDPNKQS-NSHDSACABS

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