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