1-(2,4,6-trimethylphenyl)ethan-1-one

• ChemBase ID: 111495
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CC(=O)c1c(C)cc(C)cc1C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)C
• InChI: InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3
• InChIKey: XWCIICLTKWRWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4,6-trimethylphenyl)ethanone
• Synonyms: ACETYLMESITYLENE; 2-Acetylmesitylene; 2′,4′,6′-Trimethylacetophenone; 2',4',6'-Trimethylacetophenone; 1-Mesitylethanone; 2′,4′,6′-三甲基乙酰苯; 2′,4′,6′-三甲基苯乙酮; 2',4',6'-三甲基苯乙酮

Database IDs

• CAS Number: 1667-01-2
• EC Number: 216-783-9
• MDL Number: MFCD00008735
• Beilstein Number: 2044595
• PubChem SID: 24889320; 162096870
• PubChem CID: 15461

CALCULATED PROPERTIES

• Acid pKa: 16.447554
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0711575
• LogD (pH = 7.4): 3.0711575
• Log P: 3.0711575
• Molar Refractivity: 51.5844 cm^3
• Polarizability: 19.373226 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-236 °C(lit.); 235-236°C; 61-62 °C/0.1 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.975; 0.975 g/mL at 25 °C(lit.)
• Refractive Index: 1.5170; n20/D 1.517; n20/D 1.517(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: 24/25; S:20-25-26-37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Linear Formula: (CH3)3C6H2COCH3

DETAILS

MP Biomedicals - 05219495

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 92220

Packaging
10, 50 mL in glass bottle