6-methylheptan-1-ol

• ChemBase ID: 173756
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: C(CCCCCO)(C)C
• Canonical SMILES: OCCCCCC(C)C
• InChI: InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
• InChIKey: BWDBEAQIHAEVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptan-1-ol
• IUPAC Traditional name: isooctyl alcohol
• Synonyms: 6-Methyl-1-heptanol; 6-Methylheptanol

Database IDs

• CAS Number: 1653-40-3
• PubChem SID: 164229666
• PubChem CID: 15450

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.426047
• LogD (pH = 7.4): 2.426047
• Log P: 2.426047
• Molar Refractivity: 40.4865 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M311930

6-Methylheptanol is a volatile compound used as flavor and fragrance agent.

REFERENCES

• Benn, S., et al.: J. Agric. Food Chem., 44, 557 (1996)
• Pinal, L., et al.: Biotech. Let., 19, 45 (1996)