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Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester

  • Name Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester
  • EINECS255-350-9
  • CAS No. 41395-83-9
  • Density0.932 g/cm3
  • PSA52.60000
  • LogP5.96250
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC21H40O4
  • Boiling Point426.1 °C at 760 mmHg
  • Molecular Weight356.546
  • Flash Point198 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 41395-83-9 (PROPYLENE GLYCOL DIPELARGONATE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data1

Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester Specification

The Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester, with the CAS registry number 41395-83-9, is also known as Nonanoic acid, 1-methyl-1,2-ethanediyl ester. Its EINECS number is 255-350-9. This chemical's molecular formula is C21H40O4 and molecular weight is 356.54. What's more, its systematic name is propane-1,2-diyl dinonanoate.

Physical properties of Nonanoic acid,1,1'-(1-methyl-1,2-ethanediyl) ester are: (1)ACD/LogP: 7.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.73; (4)ACD/LogD (pH 7.4): 7.73; (5)ACD/BCF (pH 5.5): 442765.19; (6)ACD/BCF (pH 7.4): 442765.19; (7)ACD/KOC (pH 5.5): 382915.72; (8)ACD/KOC (pH 7.4): 382915.72; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 102.84 cm3; (15)Molar Volume: 382.5 cm3; (16)Polarizability: 40.77×10-24 cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 0.932 g/cm3; (19)Flash Point: 198 °C; (20)Enthalpy of Vaporization: 68.08 kJ/mol; (21)Boiling Point: 426.1 °C at 760 mmHg; (22)Vapour Pressure: 1.82E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCC(OC(=O)CCCCCCCC)C)CCCCCCCC
(2)InChI: InChI=1/C21H40O4/c1-4-6-8-10-12-14-16-20(22)24-18-19(3)25-21(23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3
(3)InChIKey: SGRCVQDBWHCTIS-UHFFFAOYAJ

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