5-(2H3)methyl(5,6,6,6-2H4)hexan-1-ol

• ChemBase ID: 173776
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: C(CCCCO)(C)C
• Canonical SMILES: OCCCCC(C)C
• InChI: InChI=1S/C7H16O/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
• InChIKey: ZVHAANQOQZVVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl(5,6,6,6-^2H₄)hexan-1-ol
• IUPAC Traditional name: 5-(^2H₃)methyl(5,6,6,6-^2H₄)hexan-1-ol
• Synonyms: 5-Methyl-1-hexanol-d7; 5-Methylhexanol-d7

Database IDs

• CAS Number: 947140-89-8
• PubChem SID: 164229686
• PubChem CID: 11366980

CALCULATED PROPERTIES

• Acid pKa: 16.843937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9814783
• LogD (pH = 7.4): 1.9814783
• Log P: 1.9814783
• Molar Refractivity: 35.8855 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M312082

Labelled 5-Methylhexanol (M312080). 5-Methylhexanol is an intermediate used in the synthesis of flavolipids as antitumor agents.

REFERENCES

• Weaver, R., et al.: Bioorg. Med. Chem. Lett., 6, 2405 (1996)
• Guo, H., et al.: J. Med. Chem., 45, 2056 (1996)
• Hurley, L., et al.: Nat. Rev. Cancer, 2, 188 (1996)