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Butanedioic acid,1,4-bis(phenylmethyl) ester

  • Name Butanedioic acid,1,4-bis(phenylmethyl) ester
  • EINECS203-110-9
  • CAS No. 103-43-5
  • Density1.165 g/cm3
  • PSA52.60000
  • LogP3.25340
  • SolubilityInsoluble in water.
  • Melting Point42-43°C
  • FormulaC18H18O4
  • Boiling Point416.4 °C at 760 mmHg
  • Molecular Weight298.339
  • Flash Point205.7 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 103-43-5 (DIBENZYL SUCCINATE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data24

Butanedioic acid,1,4-bis(phenylmethyl) ester Specification

The Butanedioic acid,1,4-bis(phenylmethyl) ester, with the CAS registry number 103-43-5, is also known as Benzyl succinate. Its EINECS number is 203-110-9. It belongs to the product category of Pharmaceutical Intermediates. This chemical's molecular formula is C18H18O4 and molecular weight is 298.33. What's more, its systematic name is Dibenzyl butanedioate. The product should be stored in containers which are placed in cool, ventilated places. It should be protected from heat, fire and strong oxidizers. There must be fire-fighting equipment in the storeroom. 

Physical properties of Butanedioic acid,1,4-bis(phenylmethyl) ester are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 383.19; (6)ACD/BCF (pH 7.4): 383.19; (7)ACD/KOC (pH 5.5): 2459.3; (8)ACD/KOC (pH 7.4): 2459.3; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 82.37 cm3; (15)Molar Volume: 255.9 cm3; (16)Polarizability: 32.65×10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 205.7 °C; (20)Enthalpy of Vaporization: 66.97 kJ/mol; (21)Boiling Point: 416.4 °C at 760 mmHg; (22)Vapour Pressure: 3.82E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2
(2)InChI: InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2
(3)InChIKey: ODBOBZHTGBGYCK-UHFFFAOYSA-N

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