9-(2H3)methyl(9,10,10,10-2H4)decan-1-ol

• ChemBase ID: 173504
• Molecular Formular: C11H24O
• Molecular Mass: 172.30766
• Monoisotopic Mass: 172.18271539
• SMILES: C(CCCCCCCCO)(C)C
• Canonical SMILES: OCCCCCCCCC(C)C
• InChI: InChI=1S/C11H24O/c1-11(2)9-7-5-3-4-6-8-10-12/h11-12H,3-10H2,1-2H3
• InChIKey: JTKHUJNVHQWSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(^2H₃)methyl(9,10,10,10-^2H₄)decan-1-ol
• IUPAC Traditional name: 9-(^2H₃)methyl(9,10,10,10-^2H₄)decan-1-ol
• Synonyms: 9-Methyl-1-decanol-d7; 9-Methyldecanol-d7

Database IDs

• PubChem SID: 164229414
• PubChem CID: 71750271

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.759753
• LogD (pH = 7.4): 3.759753
• Log P: 3.759753
• Molar Refractivity: 54.2895 cm^3
• Polarizability: 21.629404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.843943
• H Acceptors: 1

DETAILS

Toronto Research Chemicals - M295162

Labelled 9-Methyldecanol (M295160). 9-Methyldecanol is used in the synthesis of apolipoprotein E secretion stimulator N 4909.

REFERENCES

• Yamada, N., et al.: J. Clin. Invest., 89, 706 (1992)
• Hiramoto, S., et al.: J. Antibiotics, 49, 949 (1992)