1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 85585
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O=C(c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
• InChIKey: GNKZMNRKLCTJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: P-methylacetophenone
• Synonyms: Methyl p-tolyl ketone; 4′-Methylacetophenone; 1-(p-tolyl)ethanone; 4'-Methylacetophenone; 1-(4-Methylphenyl)-1-ethanone; 1-(4-Methylphenyl)ethanone; 1-(4-Tolyl)ethanone; 1-Acetyl-4-methylbenzene; 1-p-Tolylethanone; 4-Acetyltoluene; 4-Methyl-1-acetylbenzene; 4-Methylhypnone; 4-Methylphenyl Methyl Ketone; 4'-Methylacetophenone; Melilotal; Methyl 4-Methylphenyl Ketone; NSC 9401; p-Acetyltoluene; p-Methylacetophenone; p-Tolyl Methyl Ketone; 1-(4-Methylphenyl)ethan-1-one; 4'-Methylacetophenone; 4-METHYLACETOPHENONE; 对甲基苯乙酮; 4'-甲基苯乙酮

Database IDs

• CAS Number: 122-00-9
• EC Number: 204-514-8
• MDL Number: MFCD00008751
• Beilstein Number: 606053
• PubChem SID: 162072701; 24901243; 24896755; 24884065
• PubChem CID: 8500
• FEMA ID: 2677
• Council of Europe Number: 156
• Flavis Number: 7.022

CALCULATED PROPERTIES

• Acid pKa: 16.240688
• 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: 15.839146 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Oil
• Melting Point: -19°C; 22-24 °C(lit.); 22-24°C
• Boiling Point: 224-226°C; 226 °C(lit.); 226°C
• Flash Point: 179.6 °F; 82 °C; 82°C; 92°C(197°F)
• Density: 1 g/ml; 1.005; 1.005 g/mL at 25 °C(lit.); 1.010
• Refractive Index: 1.5330; 1.5340; n20/D 1.533(lit.); n20/D 1.535
• Organoleptic: hawthorne; fruity

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant
• RTECS: AM9463000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1325
• German water hazard class: 1
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 22
• Safety Statements: 23-24/25; 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H228-H302; H301-H227; H302
• GHS Precautionary statements: P210; P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1325 4.1/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~95%; ≥95%; ≥96.0% (GC); 95%; 96%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3C6H4COCH3

DETAILS

MP Biomedicals - 02190236

(Methyl p-tolyl ketone)
Purity: Approx. 95%
1 ml = approx. 1 g<~>

Sigma Aldrich - W267708

Packaging
1 kg in glass bottle
10 kg in comp drum
5 kg in steel drum
1 sample in glass bottle
25 kg in poly drum

Sigma Aldrich - M26615

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - M275305

4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate.

REFERENCES

• Dwivedi, U.N. et al.: Acta Polym., 39, 596 (1988)
• Opdyke, D.L.J. et al.: Food Cosm. Toxicol., 12, 933 (1988)