1-phenylundecan-1-one

• ChemBase ID: 301900
• Molecular Formular: C17H26O
• Molecular Mass: 246.38774
• Monoisotopic Mass: 246.19836545
• SMILES: CCCCCCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3
• InChIKey: LHJBFOGCFZHBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylundecan-1-one
• IUPAC Traditional name: 1-phenylundecan-1-one
• Synonyms: n-Decyl phenyl ketone; Undecanophenone; 十一苯酮

Database IDs

• CAS Number: 4433-30-1
• EC Number: 224-633-9
• MDL Number: MFCD00051548
• Beilstein Number: 2211502

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7879786
• LogD (pH = 7.4): 5.7879786
• Log P: 5.7879786
• Molar Refractivity: 77.8957 cm^3
• Polarizability: 30.691603 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 202-204°C/14mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%