1-(4-pentylphenyl)ethan-1-one

• ChemBase ID: 70009
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(=O)(C)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H18O/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h7-10H,3-6H2,1-2H3
• InChIKey: KBKGPMDADJLBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-pentylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-pentylphenyl)ethanone
• Synonyms: 1-(4-pentylphenyl)ethanone; 4'-n-Amylacetophenone; 4'-n-Pentylacetophenone; 4'-Pentylacetophenone; 4'-正戊基苯乙酮

Database IDs

• CAS Number: 37593-02-5
• MDL Number: MFCD00043687
• PubChem SID: 162035734
• PubChem CID: 98878

CALCULATED PROPERTIES

• Acid pKa: 16.22407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8225894
• LogD (pH = 7.4): 3.8225894
• Log P: 3.8225894
• Molar Refractivity: 59.906 cm^3
• Polarizability: 23.223364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-133°C/4mm
• Density: 0.95
• Hydrophobicity(logP): 4.196

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 95%; 95+%; 97%; 98%