1-ethyltricyclo[2.2.1.02,6]heptan-3-one

• ChemBase ID: 310554
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: C12(C3C1CC(C3=O)C2)CC
• Canonical SMILES: CCC12CC3C(=O)C1C2C3
• InChI: InChI=1S/C9H12O/c1-2-9-4-5-3-6(9)7(9)8(5)10/h5-7H,2-4H2,1H3
• InChIKey: MNJJRQCQJWAHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyltricyclo[2.2.1.0^2,^6]heptan-3-one
• IUPAC Traditional name: 1-ethyltricyclo[2.2.1.0^2,^6]heptan-3-one
• Synonyms: 1-ethyltricyclo[2.2.1.0~2,6~]heptan-3-one

Database IDs

• CAS Number: 33241-51-9
• MDL Number: MFCD01839176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.631663
• LogD (pH = 7.4): 1.631663
• Log P: 1.631663
• Molar Refractivity: 38.1623 cm^3
• Polarizability: 15.190903 Å^3
• Polar Surface Area: 17.07 Å^2