4-hydroxy-2,2-dimethylcyclohexan-1-one

• ChemBase ID: 797509
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(=O)C(CC(CC1)O)(C)C
• Canonical SMILES: OC1CCC(=O)C(C1)(C)C
• InChI: InChI=1S/C8H14O2/c1-8(2)5-6(9)3-4-7(8)10/h6,9H,3-5H2,1-2H3
• InChIKey: WJMNRGQKIFUQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,2-dimethylcyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy-2,2-dimethylcyclohexan-1-one
• Synonyms: 4-hydroxy-2,2-diMethylcyclohexanone

Database IDs

• CAS Number: 123214-39-1

CALCULATED PROPERTIES

• Acid pKa: 15.210066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2004763
• LogD (pH = 7.4): 1.2004763
• Log P: 1.2004763
• Molar Refractivity: 38.9924 cm^3
• Polarizability: 15.433493 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%