(10E)-hexadec-10-enal

• ChemBase ID: 169911
• Molecular Formular: C16H30O
• Molecular Mass: 238.4088
• Monoisotopic Mass: 238.22966558
• SMILES: C(CCC/C=C/CCCCCCCCC=O)C
• Canonical SMILES: CCCCC/C=C/CCCCCCCCC=O
• InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,16H,2-5,8-15H2,1H3/b7-6+
• InChIKey: NBLCOWKIHZCSCF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10E)-hexadec-10-enal
• IUPAC Traditional name: (10E)-hexadec-10-enal
• Synonyms: (10E)-10-Hexadecenal; (E)-10-Hexadecenal

Database IDs

• CAS Number: 72698-30-7
• PubChem SID: 162264043
• PubChem CID: 6430155

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.736045
• LogD (pH = 7.4): 5.736045
• Log P: 5.736045
• Molar Refractivity: 77.2748 cm^3
• Polarizability: 30.076256 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H293670

(E)-10-Hexadecenal is an aliphatic aldehyde that has been identified as a sex pheromone component of the yellow peach moth, Dichocrocis punctiferalis Guenee.

REFERENCES

• Konno, Y. et al.: Appl. Entomol. Zool., 17, 207 (1982)
• Xiao, W. et al.: Appl. Entomol. Zool., 45, 449 (1982)