1-(2,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 51941
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C(=O)(C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)C)C
• InChI: InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6H,1-3H3
• InChIKey: AWKBVLVKQQRRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)ethanone
• Synonyms: 2',5'-Dimethylacetophenone; 1-(2,5-dimethylphenyl)ethan-1-one; 2',5'-Dimethylacetophenone; 2,5-DIMETHYLACETOPHENONE; 2′,5′-Dimethylacetophenone; 2',5'-二甲基苯乙酮; 2′,5′-二甲基苯乙酮

Database IDs

• CAS Number: 2142-73-6
• EC Number: 218-399-7
• MDL Number: MFCD00014988
• Beilstein Number: 2042139
• PubChem SID: 162056704; 24868906
• PubChem CID: 75061

CALCULATED PROPERTIES

• Acid pKa: 16.222366
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5577362
• LogD (pH = 7.4): 2.5577362
• Log P: 2.5577362
• Molar Refractivity: 46.5432 cm^3
• Polarizability: 17.605892 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/8mm; 195 °C(lit.); 230-231°C
• Flash Point: 204.8 °F; 95°C(203°F); 96 °C
• Density: 0.988 g/mL at 25 °C(lit.); 0.99; 1.000
• Refractive Index: 1.5290; n20/D 1.529(lit.)

Safety Information

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

Product Information

• Purity: 97%; 98+%; 99%
• Linear Formula: (CH3)2C6H3COCH3

DETAILS

MP Biomedicals - 05207060

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 454265

Packaging
5 mL in glass bottle