1-phenylhexan-2-one

• ChemBase ID: 107868
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: CCCCC(=O)Cc1ccccc1
• Canonical SMILES: CCCCC(=O)Cc1ccccc1
• InChI: InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
• InChIKey: DYQAZJQDLPPHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylhexan-2-one
• IUPAC Traditional name: 1-phenylhexan-2-one
• Synonyms: Benzyl n-butyl ketone; 1-Phenyl-2-hexanone; BENZYL-n-BUTYL KETONE; 1-苯基-2-己酮

Database IDs

• CAS Number: 25870-62-6
• EC Number: 247-306-2
• MDL Number: MFCD00027240
• Beilstein Number: 2044423
• PubChem SID: 162093542
• PubChem CID: 33191

CALCULATED PROPERTIES

• Acid pKa: 15.743506
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5302927
• LogD (pH = 7.4): 3.5302927
• Log P: 3.5302927
• Molar Refractivity: 54.7456 cm^3
• Polarizability: 21.47779 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153°C/20mm
• Flash Point: >110°C(230°F)
• Density: 0.940
• Refractive Index: 1.5010

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05205277

MP Biomedicals Rare Chemical collection