1-(4-nonylphenyl)ethan-1-one

• ChemBase ID: 79432
• Molecular Formular: C17H26O
• Molecular Mass: 246.38774
• Monoisotopic Mass: 246.19836545
• SMILES: O=C(c1ccc(cc1)CCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H26O/c1-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)15(2)18/h11-14H,3-10H2,1-2H3
• InChIKey: PWRSUUUQEQAMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nonylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-nonylphenyl)ethanone
• Synonyms: 1-(4-nonylphenyl)ethan-1-one; 4'-n-Nonylacetophenone; 4'-正壬基苯乙酮

Database IDs

• CAS Number: 37593-05-8
• MDL Number: MFCD00043717
• PubChem SID: 162044195
• PubChem CID: 142175

CALCULATED PROPERTIES

• Acid pKa: 16.22407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.600864
• LogD (pH = 7.4): 5.600864
• Log P: 5.600864
• Molar Refractivity: 78.31 cm^3
• Polarizability: 30.609983 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 159-161°C/2mm
• Refractive Index: 1.5050

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%