1-(4-methoxyphenyl)propan-2-one

• ChemBase ID: 69440
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
• InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)propan-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)propan-2-one
• Synonyms: 1-(4-Methoxyphenyl)propan-2-one; 4-Methoxyphenylacetone 98%; 4-Methoxybenzyl methyl ketone; 4-Methoxyphenylacetone; 4-Methoxyphenylacetone; 1-(p-Methoxyphenyl)-2-propanone; 1-(4-methoxyphenyl)propan-2-one; 4-Methoxyphenylacetone; 1-(4-Methoxyphenyl)-2-propanone; p-Acetonylanisole; p-Anisylacetone; NSC 22983; NSC 46101; 对甲氧苯基丙酮; 4-甲氧基苯基丙酮; 4-甲氧基苯基丙酮; 对甲氧基苯基丙酮; 4-甲氧基苯乙酮

Database IDs

• CAS Number: 122-84-9
• EC Number: 204-578-7
• MDL Number: MFCD00008773
• Beilstein Number: 2044332
• PubChem SID: 24883593; 24851896; 24901239; 162035166
• PubChem CID: 31231
• FEMA ID: 2674
• Council of Europe Number: 2047
• Flavis Number: 7.087

CALCULATED PROPERTIES

• Acid pKa: 15.819244
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7829484
• LogD (pH = 7.4): 1.7829484
• Log P: 1.7829484
• Molar Refractivity: 47.3799 cm^3
• Polarizability: 18.438221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Liquid
• Boiling Point: 145 °C/25 mmHg(lit.); 145°C at 25 mm Hg; 148-150°C/9mm; 266-268°C
• Flash Point: 101°C(213°F); 102 °C; 215.6 °F
• Density: 1.067; 1.067 g/mL at 25 °C(lit.); 1.069
• Refractive Index: 1.525; 1.5250; n20/D 1.525; n20/D 1.525(lit.)
• Organoleptic: caramel; creamy; vanilla

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UC2990000
• German water hazard class: 2
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95% (GC); ≥97%; 95+%; 98%
• Grade: Kosher; NI; technical
• Linear Formula: CH3OC6H4CH2COCH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W267406

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 199176

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - M265790

A volatile compound released by flowering plants to attractant insects

REFERENCES

• Guerrini, A., et al.: J. Agric. Food Chem., 54, 7778 (2006)
• Iwasaki, A., et al.: App. Microbiol. Biotechnol., 69, 499 (2006)