ChemSpider 2D Image | (2S)-1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-butanone | C12H15NO3

(2S)-1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-butanone

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID32806724
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-butanon [German] [ACD/IUPAC Name]
(2S)-1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-butanone [ACD/IUPAC Name]
(2S)-1-(1,3-Benzodioxol-5-yl)-2-(méthylamino)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-(1,3-benzodioxol-5-yl)-2-(methylamino)-, (2S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.8±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 43.30
Polar Surface Area: 48 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 190.9±3.0 cm3

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