1-phenylhexadecan-1-one

• ChemBase ID: 112704
• Molecular Formular: C22H36O
• Molecular Mass: 316.52064
• Monoisotopic Mass: 316.27661577
• SMILES: CCCCCCCCCCCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
• InChIKey: IIOLAWJMOGLOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylhexadecan-1-one
• IUPAC Traditional name: hexadecanophenone
• Synonyms: PENTADECYL PHENYL KETONE; Hexadecanophenone; 苯正十六酮

Database IDs

• CAS Number: 6697-12-7
• MDL Number: MFCD00008997
• PubChem SID: 162097757; 24857991; 24859127
• PubChem CID: 81194

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.010822
• LogD (pH = 7.4): 8.010822
• Log P: 8.010822
• Molar Refractivity: 100.9007 cm^3
• Polarizability: 39.925896 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61-65 °C(lit.)
• Boiling Point: 248 °C/12 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: 95%; 99%
• Linear Formula: C6H5CO(CH2)14CH3

DETAILS

MP Biomedicals - 05225428

MP Biomedicals Rare Chemical collection