(2E)-hexadec-2-enal

• ChemBase ID: 169909
• Molecular Formular: C16H30O
• Molecular Mass: 238.4088
• Monoisotopic Mass: 238.22966558
• SMILES: C(=C\CCCCCCCCCCCCC)/C=O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C=O
• InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+
• InChIKey: KLJFYXOVGVXZKT-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-hexadec-2-enal
• IUPAC Traditional name: 2-trans-hexadecenal
• Synonyms: (2E)-2-Hexadecenal; trans-2-Hexadecenal; (E)-2-Hexadecenal

Database IDs

• CAS Number: 22644-96-8
• PubChem SID: 162264041
• PubChem CID: 5280541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.09579
• LogD (pH = 7.4): 6.09579
• Log P: 6.09579
• Molar Refractivity: 77.2515 cm^3
• Polarizability: 30.076256 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White SOlid
• Melting Point: 34-36°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H293650

A new compound in citrus oils.

REFERENCES

• MacLeod, A., et al.: J. Sci. Food Agric., 27, 721 (1976)
• Potter, T., et al.: J. Agric. Food Chem., 38, 2054 (1976)
• Pino, J., et al.: J. Essent. Oil Res., 9, 467 (1976)
• Engel, W., et al.: Eur. Food Res. Technol., 209, 237 (1976)