octadecan-2-one

• ChemBase ID: 152510
• Molecular Formular: C18H36O
• Molecular Mass: 268.47784
• Monoisotopic Mass: 268.27661577
• SMILES: CCCCCCCCCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)C
• InChI: InChI=1S/C18H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h3-17H2,1-2H3
• InChIKey: PJLJQAWUAPNCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecan-2-one
• IUPAC Traditional name: octadecan-2-one
• Synonyms: Hexadecyl methyl ketone; 2-Octadecanone; 十六基甲基酮; 2-十八烷酮

Database IDs

• CAS Number: 7373-13-9
• MDL Number: MFCD00216735
• Beilstein Number: 1708198
• PubChem SID: 162246655; 24886714
• PubChem CID: 81844

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.030777
• LogD (pH = 7.4): 7.030777
• Log P: 7.030777
• Molar Refractivity: 85.2357 cm^3
• Polarizability: 34.003025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-54 °C
• Boiling Point: 145 °C/0.7 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CH3CO(CH2)15CH3

DETAILS

Sigma Aldrich - 74733

Packaging
1 g in glass bottle