(10E,12E)-hexadeca-10,12-dienal

• ChemBase ID: 169897
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: C(=C\C=C\CCCCCCCCC=O)/CCC
• Canonical SMILES: CCC/C=C/C=C/CCCCCCCCC=O
• InChI: InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4+,7-6+
• InChIKey: OSFASEAZCNYZBW-YTXTXJHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10E,12E)-hexadeca-10,12-dienal
• IUPAC Traditional name: (10E,12E)-hexadeca-10,12-dienal
• Synonyms: (E,E)-10,12-Hexadecadienal; (10E,12E)-Hexadeca-10,12-dienal; (E,E)-Bombykal; (10E,12E)-10,12-Hexadecadienal

Database IDs

• CAS Number: 69977-24-8
• PubChem SID: 162264029
• PubChem CID: 5283378

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.374123
• LogD (pH = 7.4): 5.374123
• Log P: 5.374123
• Molar Refractivity: 78.3914 cm^3
• Polarizability: 29.84333 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H290950

The sex pheromone of Maruca vitrata.

REFERENCES

• Adati, T., et al.: J. Chem. Ecol., 25, 105 (1999)
• Hung, C., et al.: J. Chem. Ecol., 27, 1855 (1999)