Butanedioic acid,(phenylmethyl)-, 1-methyl ester, (2S)- (9CI) supplier

Name
(S)-(-)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER
EINECS -0
CAS No. 182247-45-6
Article Data2
CAS DataBase
Density 1.189 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₄O₄
Boiling Point 364.7 °C at 760 mmHg
Molecular Weight 222.241
Flash Point 138.8 °C
Transport Information
Appearance yellow viscous liquid
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butanedioicacid, (phenylmethyl)-, 1-methyl ester, (S)-;(3S)-3-Methoxycarbonyl-4-phenylbutanoic acid;
PSA 63.60000
LogP 1.49300

Butanedioic acid,(phenylmethyl)-, 1-methyl ester, (2S)- (9CI) Specification

The Butanedioic acid,(phenylmethyl)-, 1-methyl ester, (2S)- (9CI), with the CAS registry number 182247-45-6, is also known as (S)-(-)-2-Benzylsuccinic acid 1-methyl ester. This chemical's molecular formula is C₁₂H₁₄O₄ and molecular weight is 222.24. Its systematic name is called (3S)-3-benzyl-4-methoxy-4-oxobutanoic acid. This chemical is yellow viscous liquid. When you are using this chemical, please be cautious about it. You should avoid contacting it with skin and eyes.

Physical properties of Butanedioic acid,(phenylmethyl)-, 1-methyl ester, (2S)- (9CI): (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): 0.83; (3)ACD/LogD (pH 7.4): -0.97; (4)ACD/BCF (pH 5.5): 1.36; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 21; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.529; (12)Molar Refractivity: 57.63 cm³; (13)Molar Volume: 186.7 cm³; (14)Surface Tension: 46.2 dyne/cm; (15)Density: 1.189 g/cm³; (16)Flash Point: 138.8 °C; (17)Enthalpy of Vaporization: 64.46 kJ/mol; (18)Boiling Point: 364.7 °C at 760 mmHg; (19)Vapour Pressure: 5.84E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@@H](C(=O)OC)Cc1ccccc1
(2)InChI: InChI=1/C12H14O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
(3)InChIKey: BUNMUVFKMIOEQU-JTQLQIEIBZ

Product Name

(S)-(-)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER

Butanedioic acid,(phenylmethyl)-, 1-methyl ester, (2S)- (9CI) Specification

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