1-(3-acetylphenyl)ethan-1-one

• ChemBase ID: 90379
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=C(c1cccc(c1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3
• InChIKey: VCHOFVSNWYPAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)ethan-1-one
• IUPAC Traditional name: M-acetylacetophenone
• Synonyms: 1,3-Diacetylbenzene; 3'-Acetylacetophenone; 1,3-Diacetylbenzene; 1-(3-Acetylphenyl)ethan-1-one; 1,3-二乙酰基苯

Database IDs

• CAS Number: 6781-42-6
• EC Number: 229-842-9
• MDL Number: MFCD00008740
• Beilstein Number: 2042511
• PubChem SID: 24849782; 162077192; 24858989
• PubChem CID: 23229

CALCULATED PROPERTIES

• Acid pKa: 15.614071
• 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: 17.793962 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C; 28-32 °C(lit.); 35-37°C; 35-37°C
• Boiling Point: 150-155 °C/15 mmHg(lit.); 150-155°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: C6H4(COCH3)2

DETAILS

Sigma Aldrich - 158984

Packaging
10 g in glass bottle