1-(2,4,5-trimethylphenyl)ethan-1-one

• ChemBase ID: 34685
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: c1(cc(c(cc1C)C)C)C(=O)C
• Canonical SMILES: Cc1cc(C(=O)C)c(cc1C)C
• InChI: InChI=1S/C11H14O/c1-7-5-9(3)11(10(4)12)6-8(7)2/h5-6H,1-4H3
• InChIKey: GENBEGZNCBFHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,5-trimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4,5-trimethylphenyl)ethanone
• Synonyms: 1-(2,4,5-Trimethylphenyl)ethanone; 2′,4′,5′-Trimethylacetophenone; 2',4',5'-Trimethylacetophenone; 1-(2,4,5-trimethylphenyl)ethan-1-one; 2′,4′,5′-三甲基苯乙酮; 2',4',5'-三甲基苯乙酮

Database IDs

• CAS Number: 2040-07-5
• EC Number: 218-036-2
• MDL Number: MFCD00017244
• Beilstein Number: 2042909
• PubChem SID: 24847434; 160997992
• PubChem CID: 74878

CALCULATED PROPERTIES

• Acid pKa: 16.360687
• 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: 19.371988 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10 - 12°C; 10-11°C
• Boiling Point: 228-229 °C(lit.); 246-248°C
• Flash Point: 125.6 °F; 52 °C
• Density: 0.975 g/mL at 25 °C(lit.); 0.986
• Refractive Index: 1.5390; n20/D 1.5390(lit.)
• Hydrophobicity(logP): 3.028

Safety Information

• Storage Warning: IRRITANT
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%; 97%; null%
• Compostion: purity, 96%
• Linear Formula: (CH3)3C6H2COCH3