5-methyl-2-(propan-2-yl)(1,2,6,6-2H4)cyclohexan-1-ol

• ChemBase ID: 172653
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C1C(CCC(C1O)C(C)C)C
• Canonical SMILES: CC1CCC(C(C1)O)C(C)C
• InChI: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3
• InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)(1,2,6,6-^2H₄)cyclohexan-1-ol
• IUPAC Traditional name: 2-isopropyl-5-methyl(1,2,6,6-^2H₄)cyclohexan-1-ol
• Synonyms: 5-Methyl-2-(1-methylethyl)cyclohexanol; 1-Methyl-4-isopropyl-3-cyclohexanol; 2-Isopropyl-5-methylcyclohexan-1-ol; 2-Isopropyl-5-methylcyclohexanol; 3-Hydroxy-p-menthane; 5-Methyl-2-isopropylcyclohexanol; Menthyl Alcohol; p-Menthan-3-ol; Menthol-d4 (mixture of diastereomers)

Database IDs

• PubChem SID: 164228563
• PubChem CID: 45039692

CALCULATED PROPERTIES

• Acid pKa: 19.549648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.664273
• LogD (pH = 7.4): 2.6642733
• Log P: 2.6642733
• Molar Refractivity: 47.4453 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M218902

Labelled Menthol. Used for oral gel patch or film containing herb extracts or Chinese medicine, fruit extract, spearmint, and menthol for smoking cessation.

REFERENCES

• Ikaheimo, I., et al.: J. Antimicrob. Chemother., 46, 287 (2000)
• Gillet, Y., et al.: Lancet, 359, 753 (2000)
• Turos, E., et al.: Bioorg. Med. Chem. Lett., 2002, 12, 2229 (2000)