1-(1-hydroxycyclohexyl)ethan-1-one

• ChemBase ID: 797765
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(C)C1(CCCCC1)O
• Canonical SMILES: CC(=O)C1(O)CCCCC1
• InChI: InChI=1S/C8H14O2/c1-7(9)8(10)5-3-2-4-6-8/h10H,2-6H2,1H3
• InChIKey: JKAKPUWJSRMKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxycyclohexyl)ethan-1-one
• IUPAC Traditional name: 1-(1-hydroxycyclohexyl)ethanone
• Synonyms: 1-(1-Hydroxy-cyclohexyl)-ethanone

Database IDs

• CAS Number: 1123-27-9

CALCULATED PROPERTIES

• Acid pKa: 13.055066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3164494
• LogD (pH = 7.4): 1.3164485
• Log P: 1.3164494
• Molar Refractivity: 38.951 cm^3
• Polarizability: 15.433493 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%