ChemSpider 2D Image | (1R,7S,7aS)-7-(Hydroxymethyl)hexahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate | C13H21NO3

(1R,7S,7aS)-7-(Hydroxymethyl)hexahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID57641800
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,7S,7aS)-7-(Hydroxymethyl)hexahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,7S,7aS)-7-(Hydroxymethyl)hexahydro-1H-pyrrolizin-1-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1R,7S,7aS)-7-(hydroxyméthyl)hexahydro-1H-pyrrolizin-1-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1R,7S,7aS)-hexahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, (2Z)- [ACD/Index Name]
136173-31-4 [RN]
7-angelylhastanecine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 326.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.9±6.0 kJ/mol
Flash Point: 151.1±22.3 °C
Index of Refraction: 1.538
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.70
Polar Surface Area: 50 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 208.1±5.0 cm3

Click to predict properties on the Chemicalize site






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