1-(4-butylphenyl)ethan-1-one

• ChemBase ID: 8550
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(=O)(c1ccc(cc1)CCCC)C
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3
• InChIKey: MQESVSITPLILCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-butylphenyl)ethanone
• Synonyms: 4′-Butylacetophenone; 1-(4-Butylphenyl)ethan-1-one; 4'-Butylacetophenone; 4'-n-Butylacetophenone; 4'-n-Butylacetophenone; 4′-丁基苯乙酮; 4'-正丁基苯乙酮

Database IDs

• CAS Number: 37920-25-5
• EC Number: 253-715-7
• MDL Number: MFCD00017500
• PubChem SID: 24864271; 160971857
• PubChem CID: 123470

CALCULATED PROPERTIES

• Acid pKa: 16.224083
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3780208
• LogD (pH = 7.4): 3.3780208
• Log P: 3.3780208
• Molar Refractivity: 55.305 cm^3
• Polarizability: 21.37687 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-102 °C/1.5 mmHg(lit.); 101-102°C/1.5mm; 101-102°C/1.5mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.957; 0.957 g/mL at 25 °C(lit.); 0.96

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3(CH2)3C6H4COCH3

DETAILS

Sigma Aldrich - 389250

Packaging
5 mL in glass bottle