1-(3-methylphenyl)ethan-1-one

• ChemBase ID: 147547
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: Cc1cccc(c1)C(=O)C
• Canonical SMILES: Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
• InChIKey: FSPSELPMWGWDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: M-methylacetophenone
• Synonyms: Methyl m-tolyl ketone; 3′-Methylacetophenone; 3'-Methylacetophenone; 3'-Methylacetophenone; 1-(3-methylphenyl)ethanone; 间甲基苯乙酮; 3'-甲基苯乙酮

Database IDs

• CAS Number: 585-74-0
• EC Number: 209-561-8
• MDL Number: MFCD00008742
• Beilstein Number: 956637
• PubChem SID: 162241735; 24896754
• PubChem CID: 11455

CALCULATED PROPERTIES

• Acid pKa: 16.12542
• 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: 15.839221 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -9 - -7°C; -9 °C(lit.); -9°C
• Boiling Point: 218-220 °C(lit.); 219°C
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 0.986 g/mL at 25 °C(lit.); 1.010
• Refractive Index: 1.5310; n20/D 1.529(lit.)
• Hydrophobicity(logP): 2.08

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 23-24/25; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H227; H302
• GHS Precautionary statements: 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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3C6H4COCH3

DETAILS

Sigma Aldrich - M26607

Packaging
5, 25, 100 g in glass bottle