Molecular Structure of Carabrone (CAS NO.1748-81-8):
IUPAC Name: (3aR,4aS,5S,5aR,6aR)-5a-Methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
Molecular Weight: 248.3175 [g/mol]
Molecular Formula: C15H20O3
XLogP3-AA: 2
H-Bond Donor: 0
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Tautomer Count: 3
Exact Mass: 248.141245
MonoIsotopic Mass: 248.141245
Topological Polar Surface Area: 43.4
Heavy Atom Count: 18
Complexity: 439
Index of Refraction: 1.525
Molar Refractivity: 66.8 cm3
Molar Volume: 217.9 cm3
Surface Tension: 39.5 dyne/cm
Density: 1.13 g/cm3
Flash Point: 176.5 °C
Enthalpy of Vaporization: 64.78 kJ/mol
Boiling Point: 397.4 °C at 760 mmHg
Vapour Pressure: 1.6E-06 mmHg at 25 °C
Carabrone (CAS NO.1748-81-8), its Synonyms are 2H-Cyclopropa(f)benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)- ; Carabron ; Octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-2H-cyclopropa[f]benzofuran-2-one .
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