1-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 75204
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O(c1ccc(cc1)C(=O)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
• InChIKey: NTPLXRHDUXRPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: P-methoxyacetophenone
• Synonyms: 4′-Methoxyacetophenone; 4′-Methoxyacetophenone; Acetanisole; para-Acetanisole; 4-Methoxyacetophenone; Linarodin; Novatone; Vananote; Castoreum anisole; 4-Methoxyphenyl methyl ketone; Acetanisole; 1-(4-methoxyphenyl)ethanone; 4-Acetylanisole; 1-(4-methoxyphenyl)ethan-1-one; 4'-Methoxyacetophenone; 4'-Methoxyacetophenone; 4′-甲氧基苯乙酮; 4-乙酰茴香醚; 4′-甲氧基苯乙酮; 对甲氧基苯乙酮; 4'-甲氧基苯乙酮

Database IDs

• CAS Number: 100-06-1
• EC Number: 202-815-9
• MDL Number: MFCD00008745
• Beilstein Number: 742313
• PubChem SID: 162040122; 24883507; 24847327; 24900792
• PubChem CID: 7476
• Chemspider ID: 7196
• FEMA ID: 2005
• Unique Ingredient Identifier: 0IRH2BR587
• Wikipedia Title: Acetanisole
• Council of Europe Number: 570
• Flavis Number: 7.038

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.3732221
• LogD (pH = 7.4): 1.3732221
• Log P: 1.3732221
• Molar Refractivity: 42.924 cm^3
• Polarizability: 16.5768 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.279482
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: 2470 mg/L in water
• Apperance: White to pale yellow crystals
• Melting Point: 36-38 °C(lit.); 36-38°C; 36-40°C; 37-39 °C; 38.5°C
• Boiling Point: 152-154 °C/26 mmHg(lit.); 152-154°C/26mm; 258°C; 258-260°C
• Flash Point: >110°C; 138 °C; 138°C (280.4°F); 138°C(280°F); 280.4 °F
• Density: 1.08; 1.094 g/cm^3
• Organoleptic: butter; caramel; fruity; nutty; sweet; vanilla

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; Light Sensitive
• RTECS: AM9240000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-38
• Safety Statements: 36/37; 37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315; H302-H315
• GHS Precautionary statements: P280H-P405
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (GC); 99%
• Grade: FG; Halal; Kosher; purum
• Linear Formula: CH3OC6H4COCH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 117374

Packaging
1 kg in poly bottle
5, 100 g in poly bottle

Sigma Aldrich - W200506

Packaging
1 kg in poly bottle
5 kg in poly drum
Packaged in glass bottles
1 sample in glass bottle
25 kg in steel drum