1-phenyloctadecan-1-one

• ChemBase ID: 135416
• Molecular Formular: C24H40O
• Molecular Mass: 344.5738
• Monoisotopic Mass: 344.3079159
• SMILES: CCCCCCCCCCCCCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3
• InChIKey: DBLXXVQTWJFJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyloctadecan-1-one
• IUPAC Traditional name: 1-phenyloctadecan-1-one
• Synonyms: Octadecanophenone; n-Octadecanophenone; 硬脂苯酮; 正十八烷基苯酮

Database IDs

• CAS Number: 6786-36-3
• EC Number: 229-850-2
• MDL Number: MFCD00010700
• PubChem SID: 24859129; 162229690
• PubChem CID: 81244

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.89996
• LogD (pH = 7.4): 8.89996
• Log P: 8.89996
• Molar Refractivity: 110.1027 cm^3
• Polarizability: 43.619717 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65-67 °C(lit.); 65-67°C
• Boiling Point: 425 °C(lit.); 425°C

Safety Information

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

Product Information

• Purity: ≥99%; 98%; 99%
• Linear Formula: C6H5CO(CH2)16CH3

DETAILS

Sigma Aldrich - 318418

Packaging
1 g in glass bottle