1-cyclohexyl-3,3-dimethylbutan-2-one

• ChemBase ID: 274993
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: C(=O)(C(C)(C)C)CC1CCCCC1
• Canonical SMILES: O=C(C(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C12H22O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
• InChIKey: YKMNILHGXBTYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-cyclohexyl-3,3-dimethylbutan-2-one
• Synonyms: 1-cyclohexyl-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD16819846
• PubChem SID: 164330903
• PubChem CID: 13087929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.20792
• LogD (pH = 7.4): 4.20792
• Log P: 4.20792
• Molar Refractivity: 55.6745 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.899

Product Information

• Purity: 95%