(2E,13Z)-octadeca-2,13-dienal

• ChemBase ID: 175763
• Molecular Formular: C18H32O
• Molecular Mass: 264.44608
• Monoisotopic Mass: 264.24531564
• SMILES: CCCC/C=C\CCCCCCCCC/C=C/C=O
• Canonical SMILES: CCCC/C=C\CCCCCCCCC/C=C/C=O
• InChI: InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,16-18H,2-4,7-15H2,1H3/b6-5-,17-16+
• InChIKey: NCFULMZVHNTQOK-RAPDCGKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,13Z)-octadeca-2,13-dienal
• IUPAC Traditional name: (2E,13Z)-octadeca-2,13-dienal
• Synonyms: (2E,13Z)-2,13-Octadecadienal; Koiganal II; trans-2,cis-13-Octadecadienal; (2E,13Z)-Octadecadienal

Database IDs

• CAS Number: 99577-57-8
• PubChem SID: 164231673
• PubChem CID: 9903401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.623006
• LogD (pH = 7.4): 6.623006
• Log P: 6.623006
• Molar Refractivity: 87.5701 cm^3
• Polarizability: 33.537056 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O235460

Sex phermone produced by the female hornet moth, Sesia apiformis.

REFERENCES

• Takacs, S., et al.: Chemoecol., 11, 153 (2001)
• Islam, A., et al.: J. Chem. Ecol., 33, 1763 (2001)