(3,3-dimethylcyclohexyl)methanol

• ChemBase ID: 241852
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C1(CC(CO)CCC1)(C)C
• Canonical SMILES: OCC1CCCC(C1)(C)C
• InChI: InChI=1S/C9H18O/c1-9(2)5-3-4-8(6-9)7-10/h8,10H,3-7H2,1-2H3
• InChIKey: VJZDBRGSBDTGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-dimethylcyclohexyl)methanol
• IUPAC Traditional name: (3,3-dimethylcyclohexyl)methanol
• Synonyms: (3,3-dimethylcyclohexyl)methanol

Database IDs

• MDL Number: MFCD21324307
• PubChem SID: 164297762
• PubChem CID: 14034040

CALCULATED PROPERTIES

• Acid pKa: 17.626966
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1827724
• LogD (pH = 7.4): 2.1827724
• Log P: 2.1827724
• Molar Refractivity: 43.03 cm^3
• Polarizability: 17.201416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%