ChemSpider 2D Image | (3S)-2,2,4-Trimethyl-1,3-pentanediyl dibenzoate | C22H26O4

(3S)-2,2,4-Trimethyl-1,3-pentanediyl dibenzoate

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID34995427

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S)-2,2,4-Trimethyl-1,3-pentandiyl-dibenzoat [German] [ACD/IUPAC Name]
(3S)-2,2,4-Trimethyl-1,3-pentanediyl dibenzoate [ACD/IUPAC Name]
1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate, (3S)- [ACD/Index Name]
Dibenzoate de (3S)-2,2,4-triméthyl-1,3-pentanediyle [French] [ACD/IUPAC Name]
268-316-3 [EINECS]
68052-23-3 [RN]
TRIMETHYLPENTANEDIYL DIBENZOATE
UNII-Y8PB83G67A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 463.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 226.4±22.4 °C
Index of Refraction: 1.536
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15257.06
ACD/KOC (pH 5.5): 34364.95
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15257.06
ACD/KOC (pH 7.4): 34364.95
Polar Surface Area: 53 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 326.0±3.0 cm3

Click to predict properties on the Chemicalize site


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