-
Name
(R)-(+)-dimethyl-2-benzyl- succinate
- EINECS
- CAS No. 130272-52-5
- Article Data6
- CAS DataBase
- Density 1.113g/cm3
- Solubility
- Melting Point
- Formula C13H16O4
- Boiling Point 325.9 °C at 760 mmHg
- Molecular Weight 236.268
- Flash Point 157.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Butanedioicacid, (phenylmethyl)-, dimethyl ester, (2R)- (9CI);Butanedioic acid,(phenylmethyl)-, dimethyl ester, (R)-;(2R)-(Phenylmethyl)butanedioic aciddimethyl ester;(R)-Dimethyl 2-phenylmethylbutanedioate;
- PSA 52.60000
- LogP 1.58140
Butanedioic acid,2-(phenylmethyl)-, 1,4-dimethyl ester, (2R)- Specification
The Butanedioic acid,2-(phenylmethyl)-, 1,4-dimethyl ester, (2R)-, with CAS registry number 130272-52-5, has the systematic name of dimethyl (2R)-2-benzylbutanedioate. Besides this, it is also called (R)-(+)-dimethyl-2-benzyl- succinate. And the chemical formula of this chemical is C13H16O4.
Physical properties of Butanedioic acid,2-(phenylmethyl)-, 1,4-dimethyl ester, (2R)-: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.5; (8)Molar Refractivity: 62.47 cm3; (9)Molar Volume: 212.1 cm3; (10)Polarizability: 24.76×10-24cm3; (11)Surface Tension: 38.8 dyne/cm; (12)Density: 1.113 g/cm3; (13)Flash Point: 157.3 °C; (14)Enthalpy of Vaporization: 56.8 kJ/mol; (15)Boiling Point: 325.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000224 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C[C@H](C(=O)OC)Cc1ccccc1
(2)InChI: InChI=1/C13H16O4/c1-16-12(14)9-11(13(15)17-2)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
(3)InChIKey: RWYYXMPWROIWLA-LLVKDONJBJ
(4)Std. InChI: InChI=1S/C13H16O4/c1-16-12(14)9-11(13(15)17-2)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
(5)Std. InChIKey: RWYYXMPWROIWLA-LLVKDONJSA-N
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- Butanedioic acid,(phenylmethyl)-, 1-methyl ester, (2S)- (9CI)
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