1-(2,4-dimethylphenyl)ethan-1-one

• ChemBase ID: 85644
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: O=C(c1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)C
• InChI: InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
• InChIKey: HSDSKVWQTONQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89-74-7
• EC Number: 201-935-9
• MDL Number: MFCD00003571
• Beilstein Number: 956772
• PubChem SID: 24893419; 162072760; 24864244; 24901039
• PubChem CID: 6985
• FEMA ID: 2387
• Council of Europe Number: 157
• Flavis Number: 7.023

CALCULATED PROPERTIES

• Acid pKa: 16.343973
• 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: 17.606188 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C/18 mmHg(lit.); 227-228°C
• Flash Point: 100 °C; 100°C(212°F); 212 °F
• Density: 0.997 g/mL at 25 °C(lit.); 0.999
• Refractive Index: 1.5350; n20/D 1.535(lit.); n20/D 1.543
• Organoleptic: floral; woody; sweet

Safety Information

• Storage Warning: Irritant/Harmful
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; ≥97.0% (GC); 96%; 97%
• Grade: Kosher; purum
• Linear Formula: (CH3)2C6H3COCH3

DETAILS

Sigma Aldrich - W238708

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - D138207

Packaging
5, 25 g in glass bottle