1-(4-decylphenyl)ethan-1-one

• ChemBase ID: 79433
• Molecular Formular: C18H28O
• Molecular Mass: 260.41432
• Monoisotopic Mass: 260.21401552
• SMILES: O=C(c1ccc(cc1)CCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H28O/c1-3-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)16(2)19/h12-15H,3-11H2,1-2H3
• InChIKey: ICORQKDHLXIGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-decylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-decylphenyl)ethanone
• Synonyms: 1-[4-(Dec-1-yl)phenyl]ethan-1-one; 1-(4-Acetylphenyl)decane; 4'-(Dec-1-yl)acetophenone

Database IDs

• CAS Number: 37593-06-9
• MDL Number: MFCD00173754
• PubChem SID: 162044196
• PubChem CID: 236813

CALCULATED PROPERTIES

• Acid pKa: 16.22407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0454326
• LogD (pH = 7.4): 6.0454326
• Log P: 6.0454326
• Molar Refractivity: 82.911 cm^3
• Polarizability: 32.456745 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 33-35°C

Safety Information

• Storage Warning: Irritant/Store under Argon