1-(1-methylcyclohexyl)-3-phenylpropan-1-one

• ChemBase ID: 310657
• Molecular Formular: C16H22O
• Molecular Mass: 230.34528
• Monoisotopic Mass: 230.16706532
• SMILES: C(=O)(C1(C)CCCCC1)CCc1ccccc1
• Canonical SMILES: O=C(C1(C)CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C16H22O/c1-16(12-6-3-7-13-16)15(17)11-10-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3
• InChIKey: FPYDUHXKDNEALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylcyclohexyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(1-methylcyclohexyl)-3-phenylpropan-1-one
• Synonyms: 1-(1-methylcyclohexyl)-3-phenylpropan-1-one

Database IDs

• CAS Number: 634592-46-4
• MDL Number: MFCD00560208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0547047
• LogD (pH = 7.4): 5.0547047
• Log P: 5.0547047
• Molar Refractivity: 71.2209 cm^3
• Polarizability: 28.12453 Å^3
• Polar Surface Area: 17.07 Å^2