octadecanal

• ChemBase ID: 128695
• Molecular Formular: C18H36O
• Molecular Mass: 268.47784
• Monoisotopic Mass: 268.27661577
• SMILES: CCCCCCCCCCCCCCCCCC=O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC=O
• InChI: InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3
• InChIKey: FWWQKRXKHIRPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecanal
• IUPAC Traditional name: octadecanal
• Synonyms: Octadecanal

Database IDs

• CAS Number: 638-66-4
• PubChem SID: 162223001
• PubChem CID: 12533
• Chemspider ID: 12016
• Wikipedia Title: Octadecanal

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.987104
• LogD (pH = 7.4): 6.987104
• Log P: 6.987104
• Molar Refractivity: 85.3602 cm^3
• Polarizability: 34.003025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Melting Point: 38 °C
• Boiling Point: 320 °C
• Density: 0.831 g/cm^3, liquid