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

Name
ETHYL (S)-2-HYDROXY-4-PHENYLBUTYRATE
EINECS
CAS No. 125639-64-7
Article Data78
CAS DataBase
Density 1.098 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₆O₃
Boiling Point 330.936 °C at 760 mmHg
Molecular Weight 208.257
Flash Point 137.587 °C
Transport Information
Appearance slightly yellowish oil
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 46.53000
LogP 1.54320

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

Product Name

ETHYL (S)-2-HYDROXY-4-PHENYLBUTYRATE

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

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