1-(4-acetylphenyl)ethan-1-one

• ChemBase ID: 90380
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=C(c1ccc(cc1)C(=O)C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3
• InChIKey: SKBBQSLSGRSQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)ethan-1-one
• IUPAC Traditional name: P-acetylacetophenone
• Synonyms: 1-(4-Acetylphenyl)ethan-1-one; 4'-Acetylacetophenone; p-ACETYL ACETOPHENONE; 1,1'-(1,4-Phenylene)diethanone; 1,4-Diacetylbenzene; 1,4-二乙酰苯

Database IDs

• CAS Number: 1009-61-6
• EC Number: 213-769-4
• MDL Number: MFCD00008750
• Beilstein Number: 1907515
• PubChem SID: 162077193; 24894198
• PubChem CID: 13888

CALCULATED PROPERTIES

• Acid pKa: 15.537269
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0885409
• LogD (pH = 7.4): 1.0885408
• Log P: 1.0885409
• Molar Refractivity: 46.8636 cm^3
• Polarizability: 17.794384 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113 °C(lit.); 112°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H4(COCH3)2

DETAILS

MP Biomedicals - 05203884

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D8208

Packaging
5 g in glass bottle