hexadecanal

• ChemBase ID: 3062
• Molecular Formular: C16H32O
• Molecular Mass: 240.42468
• Monoisotopic Mass: 240.24531564
• SMILES: CCCCCCCCCCCCCCCC=O
• Canonical SMILES: CCCCCCCCCCCCCCCC=O
• InChI: InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
• InChIKey: NIOYUNMRJMEDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecanal
• IUPAC Traditional name: hexadecanal; palmitoyl
• Synonyms: Palmitoyl; Palmitaldehyde; PLY; PLM; N-hexadecanal; Palmitoyl aldehyde; 16-Hexadecanal; Hexadecanal; 1-Hexadecanal; Hexadecanaldehyde; Hexadecylaldehyde; n-Hexadecan-1-al

Database IDs

• CAS Number: 629-80-1
• PubChem SID: 46505660; 160966508
• PubChem CID: 984

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0979667
• LogD (pH = 7.4): 6.0979667
• Log P: 6.0979667
• Molar Refractivity: 76.1582 cm^3
• Polarizability: 30.309954 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.18
• LOG S: -6.61
• Solubility (Water): 5.88e-05 g/l

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 36-38°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

DrugBank - DB03381

Drug information: experimental

Toronto Research Chemicals - H290965

It is used in the production of lipid and fatty acids.

REFERENCES

• Cerniglia, C., et al.: J. Bacteriol., 118, 844 (1974)
• Leahy, J., et al.: Microbiolog. Rev., 54, 305 (1974)