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

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Name

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

EINECS -0
CAS No. 182247-45-6 Density 1.189 g/cm3
PSA 63.60000 LogP 1.49300
Solubility N/A Melting Point N/A
Formula C12H14O4 Boiling Point 364.7 °C at 760 mmHg
Molecular Weight 222.241 Flash Point 138.8 °C
Transport Information N/A Appearance yellow viscous liquid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 182247-45-6 ((S)-(-)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER) Hazard Symbols N/A
Synonyms

Butanedioicacid, (phenylmethyl)-, 1-methyl ester, (S)-;(3S)-3-Methoxycarbonyl-4-phenylbutanoic acid;

Article Data 2

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

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