oct-7-yn-1-ol

• ChemBase ID: 65083
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C(CCCCCO)C#C
• Canonical SMILES: OCCCCCCC#C
• InChI: InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h1,9H,3-8H2
• InChIKey: ATCNYMVVGBLQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-7-yn-1-ol
• IUPAC Traditional name: oct-7-yn-1-ol
• Synonyms: 7-Octyn-1-ol; 8-Hydroxy-1-octyne

Database IDs

• CAS Number: 871-91-0
• MDL Number: MFCD01632137
• PubChem SID: 162030822
• PubChem CID: 70100

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7764418
• LogD (pH = 7.4): 1.7764418
• Log P: 1.7764418
• Molar Refractivity: 39.0005 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - O297500

7-Octyn-1-ol is used in the synthesis of the sex pheromone of the citrus leafminer, Phyllocnistis citrella.

REFERENCES

• Ando, T., et al.: Agric. Biol. Chem., 49, 3633 (1985)
• Beevor, P., et al.: J. Chem. Ecol., 12, 1 (1985)
• Kerr, D., et al.: J. Med. Chem., 33, 1958 (1985)
• McElfresh, J., et al.: Ecology, 82, 3505 (1985)