1-(4-heptylphenyl)ethan-1-one

• ChemBase ID: 79431
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: O=C(c1ccc(cc1)CCCCCCC)C
• Canonical SMILES: CCCCCCCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3
• InChIKey: UQBRZOXCKKBKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-heptylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-heptylphenyl)ethanone
• Synonyms: 1-(4-heptylphenyl)ethan-1-one; 4'-n-Heptylacetophenone; 4-正庚基苯乙酮

Database IDs

• CAS Number: 37593-03-6
• EC Number: 253-560-5
• MDL Number: MFCD00038342
• Beilstein Number: 1866760
• PubChem SID: 162044194
• PubChem CID: 98879

CALCULATED PROPERTIES

• Acid pKa: 16.22407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7117267
• LogD (pH = 7.4): 4.7117267
• Log P: 4.7117267
• Molar Refractivity: 69.108 cm^3
• Polarizability: 26.91657 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-157°C/2mm
• Flash Point: >110°C(230°F)
• Density: 0.940
• Refractive Index: 1.5090

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%