7-(2H3)methyl(7,8,8,8-2H4)octan-1-ol

• ChemBase ID: 174107
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: C(CCCCCCO)(C)C
• Canonical SMILES: OCCCCCCC(C)C
• InChI: InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3
• InChIKey: QDTDKYHPHANITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(^2H₃)methyl(7,8,8,8-^2H₄)octan-1-ol
• IUPAC Traditional name: 7-(^2H₃)methyl(7,8,8,8-^2H₄)octan-1-ol
• Synonyms: 7-Methyl-1-octanol-d7; 7-Methyloctanol-d7

Database IDs

• PubChem SID: 164230017
• PubChem CID: 71750517

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8706157
• LogD (pH = 7.4): 2.8706157
• Log P: 2.8706157
• Molar Refractivity: 45.0875 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325657

Labelled 7-Methyloctanol (M325655). 7-Methyloctanol is used in the synthesis of the sex pheromone of Elater ferrugineus.

REFERENCES

• Iwanaga, S., et al.: Appl. Entomol. Zool., 35, 283 (2000)
• Larsson, M., et al.: J. Chem. Ecol., 29, 575 (2000)
• Toth, M., et al.: Pest Manag. Sci., 59, 417 (2000)