1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one

• ChemBase ID: 311064
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C(=O)(CC1(O)CCCCC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CC1(O)CCCCC1
• InChI: InChI=1S/C12H22O2/c1-11(2,3)10(13)9-12(14)7-5-4-6-8-12/h14H,4-9H2,1-3H3
• InChIKey: QPRRZURRQSJTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one
• Synonyms: 1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one

Database IDs

• CAS Number: 59671-45-3
• MDL Number: MFCD05863688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0486202
• LogD (pH = 7.4): 3.0486202
• Log P: 3.0486202
• Molar Refractivity: 57.2026 cm^3
• Polarizability: 22.792774 Å^3
• Polar Surface Area: 37.3 Å^2