1-phenyltetradecan-1-one

• ChemBase ID: 138957
• Molecular Formular: C20H32O
• Molecular Mass: 288.46748
• Monoisotopic Mass: 288.24531564
• SMILES: CCCCCCCCCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H32O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3
• InChIKey: LXUIUVLDNRQBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyltetradecan-1-one
• IUPAC Traditional name: 1-phenyltetradecan-1-one
• Synonyms: Tetradecanophenone; 十四烷苯酮

Database IDs

• CAS Number: 4497-05-6
• EC Number: 224-790-3
• MDL Number: MFCD00008985
• PubChem SID: 24857990; 162233208
• PubChem CID: 78248

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1216846
• LogD (pH = 7.4): 7.1216846
• Log P: 7.1216846
• Molar Refractivity: 91.6987 cm^3
• Polarizability: 36.23212 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46-52 °C(lit.)
• Boiling Point: 212 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: ≥99%; 95%
• Linear Formula: C6H5CO(CH2)12CH3

DETAILS

Sigma Aldrich - 298611

Packaging
5 g in glass bottle