1-(3,4-dimethylphenyl)ethan-1-one

• ChemBase ID: 33655
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1(cc(c(cc1)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3
• InChIKey: WPRAXAOJIODQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)ethanone
• Synonyms: 2,4-DIMETHYLACETOPHENONE; 3′,4′-Dimethylacetophenone; 1-(3,4-Dimethylphenyl)ethanone; 3',4'-Dimethylacetophenone; 3′,4′-二甲基苯乙酮; 3',4'-二甲基苯乙酮

Database IDs

• CAS Number: 89-74-7; 3637-01-2
• EC Number: 222-859-2
• MDL Number: MFCD00008743
• Beilstein Number: 907053
• PubChem SID: 160996962; 24848314
• PubChem CID: 77193

CALCULATED PROPERTIES

• Acid pKa: 16.263882
• 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: 17.605307 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242-243°C; 243 °C(lit.)
• Flash Point: 102°C(215°F); 103 °C; 217.4 °F
• Density: 1.001 g/mL at 25 °C(lit.); 1.002
• Refractive Index: 1.5380; n20/D 1.538(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C6H3COCH3

DETAILS

MP Biomedicals - 05202365

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137235

Packaging
25, 100 g in glass bottle