(13Z)-octadec-13-enal

• ChemBase ID: 175765
• Molecular Formular: C18H34O
• Molecular Mass: 266.46196
• Monoisotopic Mass: 266.26096571
• SMILES: C(=C\CCCCCCCCCCCC=O)\CCCC
• Canonical SMILES: O=CCCCCCCCCCCC/C=C\CCCC
• InChI: InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5-
• InChIKey: QIRGIHPYVVKWTO-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z)-octadec-13-enal
• IUPAC Traditional name: (13Z)-octadec-13-enal
• Synonyms: (13Z)-13-Octadecenal; cis-13-Octadecenal; (Z)-13-Octadecenal

Database IDs

• CAS Number: 58594-45-9
• PubChem SID: 164231675
• PubChem CID: 5364497

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.625182
• LogD (pH = 7.4): 6.625182
• Log P: 6.625182
• Molar Refractivity: 86.4768 cm^3
• Polarizability: 33.76969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O235500

(Z)-13-Octadecenal is a sex pheromone component of the rice stem borer Chilo suppressalis (Lepidoptera).

REFERENCES

• Dirinck, P., et al.: Food Chem., 59, 511 (1997)
• Specht, K., et al.: J. Agric. Food Chem., 42, 2246 (1997)