ChemSpider 2D Image | Behenyl behenate | C44H88O2

Behenyl behenate

  • Molecular FormulaC44H88O2
  • Average mass649.168 Da
  • Monoisotopic mass648.678406 Da
  • ChemSpider ID78682

More details:

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

17671-27-1 [RN]
241-646-5 [EINECS]
Behenyl behenate
Docosanoate de docosyle [French] [ACD/IUPAC Name]
Docosanoic acid, docosyl ester [ACD/Index Name]
Docosyl docosanoate [ACD/IUPAC Name]
Docosyl-docosanoat [German] [ACD/IUPAC Name]
[17671-27-1] [RN]
18013-23-5 [RN]
Behenic acid behenyl ester
More...

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

K8NU647RJ0 [DBID]
B3630_SIGMA [DBID]
UNII:K8NU647RJ0 [DBID]
UNII-K8NU647RJ0 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      4562 (estimated with error: 47) NIST Spectra mainlib_72791

    • Retention Index (Normal Alkane):

      4547.32 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.252 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 240 C; End T: 340 C; CAS no: 17671271; Active phase: DB-1MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stransky, K.; Zarevucka, M.; Valterova, I.; Wimmer, Z., Gas chromatographic retention data of wax esters, J. Chromatogr. A, 1128, 2006, 208-219.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 627.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 347.4±12.5 °C
Index of Refraction: 1.460
Molar Refractivity: 207.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 2
ACD/LogP: 21.96
ACD/LogD (pH 5.5): 20.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 20.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 82.3±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 758.3±3.0 cm3

Click to predict properties on the Chemicalize site


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