1-(2-methylphenyl)ethan-1-one

• ChemBase ID: 75354
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O=C(c1ccccc1C)C
• Canonical SMILES: CC(=O)c1ccccc1C
• InChI: InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
• InChIKey: YXWWHNCQZBVZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)ethan-1-one
• IUPAC Traditional name: ethanone, 1-(2-methylphenyl)-
• Synonyms: 1-(2-Tolyl)ethanone; 1-(2-Methylphenyl)ethanone; 2-Acetyltoluene; 2′-Methylacetophenone; 2-METHYLACETOPHENONE; o-METHYLACETOPHENONE; 1-(o-tolyl)ethanone; 1-(2-Methylphenyl)ethan-1-one; 2'-Methylacetophenone; 2'-Methylacetophenone; Methyl o-tolyl ketone; o-METHYLACETOPHENONE; 2-METHYLACETOPHENONE; 2'-甲基苯乙酮; 1-(2-甲基苯基)乙酮; 1-(2-甲苯基)乙酮; 2-乙酰甲苯; 邻甲基苯乙酮

Database IDs

• CAS Number: 577-16-2
• EC Number: 209-408-5
• MDL Number: MFCD00008734
• Beilstein Number: 907005
• PubChem SID: 24884047; 24896753; 162040272
• PubChem CID: 11340
• FEMA ID: 4316
• Flavis Number: 7.251

CALCULATED PROPERTIES

• Acid pKa: 16.203516
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0443146
• LogD (pH = 7.4): 2.0443146
• Log P: 2.0443146
• Molar Refractivity: 41.502 cm^3
• Polarizability: 15.839999 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214 °C(lit.); 214°C; 214°C
• Flash Point: 168.8 °F; 75°C; 75°C(167°F); 76 °C
• Density: 1.020; 1.026; 1.026 g/mL at 25 °C(lit.); 1.03 g/ml
• Refractive Index: 1.5318; n20/D 1.5318(lit.); n20/D 1.533
• Organoleptic: almond; cherry

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3C6H4COCH3

DETAILS

MP Biomedicals - 02155455

(Methyl o-tolyl ketone) 1 ml = approx. 1.03 g

MP Biomedicals - 05212463

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M26593

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W431600

Other Notes
Natural occurrence: Carambola.1
Packaging
1 kg in poly bottle
1 sample in glass bottle
50, 250 g in glass bottle
Application
Possible applications: Vanilla, cherry, almond, coumarin and various nut nuances.1
Biochem/physiol Actions
Odor at 1.0%: Sweet, naphthyl, cherry and almond, solvent-like phenol and toluene-like with berry, floral and coumarin-like nuances.Taste at 5ppm: Nutty, cherry, almond, and coumarinic-like.1