ChemSpider 2D Image | BORNYL PROPIONATE | C13H22O2

BORNYL PROPIONATE

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID21163245

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate [ACD/IUPAC Name]
(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylpropionat [German] [ACD/IUPAC Name]
278-946-0 [EINECS]
78548-53-5 [RN]
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, propanoate, (1S,2R,4S)- [ACD/Index Name]
BORNYL PROPIONATE
Propionate de (1S,2R,4S)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
Bornyl propanoate
endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl propionate
Isobornyl propanoate

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1362 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 78548535; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Bylaite, E.; Venskutonis, R.P.; Roozen, J.P., Influence of harvesting time on the composition of volatile components in different anatomical parts of lovage (Levisticum officinale Koch.), J. Agric. Food Chem., 46(9), 1998, 3735-3740.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1641 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 78548535; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 237.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 99.3±6.0 °C
Index of Refraction: 1.480
Molar Refractivity: 60.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 586.45
ACD/KOC (pH 5.5): 3335.06
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 586.45
ACD/KOC (pH 7.4): 3335.06
Polar Surface Area: 26 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 32.9±5.0 dyne/cm
Molar Volume: 211.1±5.0 cm3

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