4-methyl-1-[(2H7)propan-2-yl]cyclohex-3-en-1-ol

• ChemBase ID: 178174
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1C(=CCC(C1)(C(C)C)O)C
• Canonical SMILES: CC1=CCC(CC1)(O)C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
• InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(^2H₇)propan-2-yl]cyclohex-3-en-1-ol
• IUPAC Traditional name: 4-methyl-1-[(^2H₇)propan-2-yl]cyclohex-3-en-1-ol
• Synonyms: 4-Methyl-1-(1-methylethyl-d7)-3-cyclohexen-1-ol; p-Menth-1-en-4-ol-d7; (+/-)-4-Terpineol-d7; 1-(1-Methylethyl)-4-methyl-3-cyclohexen-1-ol-d7; 1-Terpinen-4-ol-d7; 4-Carvomenthenol-d7; Melaleucol-d7; NSC 147749-d7; Terpin-4-ol-d7; dl-4-Terpineol-d7; rac Terpinen-4-ol-d7

Database IDs

• PubChem SID: 164234084
• PubChem CID: 46782997

CALCULATED PROPERTIES

• Acid pKa: 19.999289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3302047
• LogD (pH = 7.4): 2.330205
• Log P: 2.330205
• Molar Refractivity: 48.3079 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T117502

Shows antioxidant effects. Antiseptic.

REFERENCES

• Wong, S., et al.: Clin. Chem., 33, 214 (1987)
• Daood, H., et al.: Food Chem., 55, 365 (1987)
• Zainol, M., et al.: Food Chem., 81, 575 (1987)