4'-Methoxyacetophenone

• CAS: 100-06-1
• Catalog Number: ACM100061
• Category: Other Products
• Molecular Weight: 150.17
• Molecular Formula: C9H10O2
• Description: Solid;colourless to pale yellow fused solid with a floral, powdery, vanillic, balsamic odour
• Synonyms: Epenone
• IUPAC Name: 1-(4-Methoxyphenyl)ethanone
• Canonical SMILES: CC(=O)C1=CC=C(C=C1)OC
• InChI: InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
• InChI Key: NTPLXRHDUXRPNE-UHFFFAOYSA-N
• Boiling Point: 152-154 °C/26 mmHg(lit.)
• Melting Point: 36-38 °C(lit.)
• Flash Point: >230 °F
• Density: 1.08 g/cm³
• Solubility: Insoluble in water
• Appearance: Solid
• Application: 4'-Methoxyacetophenone, a compound that can be derived from anise oil, is known for its distinctive sweet aroma reminiscent of hawthorn. It typically appears as white crystals with a melting point of 38°C. The compound is synthesized through a Friedel-Crafts acetylation of anisole, with modern methods utilizing ??-zeolites as catalysts in continuous flow processes. Its primary purpose lies in its application in the fragrance and flavor industries. In perfumery, it is valued for its contribution to floral scents, making it a popular choice in soap and perfume formulations. Additionally, 4'-Methoxyacetophenone is used to impart flavors in various products, including alcohol, baked goods, chewing gum, dairy items, gelatins, and candies, with specific concentrations recommended for specific food categories to ensure optimal taste and aroma.
• Storage: Keep in dark place, sealed in dry, room temperature
• Color/Form: Crystalline solid;Colorless to pale-yellow fused solid;Yellowish-white crystals
• Complexity: 135
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and irritating fumes.
• EC Number: 202-815-9;922-271-2
• Exact Mass: 150.068079557
• Formal Charge: 0
• Hazard Statements: H302 : Harmful if swallowed.H315 : Causes skin irritation.
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 11
• LogP: 1.74 (LogP);1.74;log Kow = 1.74;1.74
• MDL Number: MFCD00008745
• Monoisotopic Mass: 150.068079557
• NSC Number: 209523;5601
• Odor: Floral, powdery, vanillic, balsamic odor
• Other Experimental: Henry's Law constant = 8.88X10-6 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 2.05X10-11 cu cm/molec-sec at 25 °C (est)
• Physical State: Crystals or crystalline powder
• pKa: pKa1 -4.81 (25 °, H₂SO₄ aq.)
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.
• Refractive Index: 1.5470
• Rotatable Bond Count: 2
• Signal Word: Warning
• Stability: Stable under recommended storage conditions.
• Storage Conditions: Dark and dry place,Room Temperature
• Topological Polar Surface Area: 26.3 Ų
• UNII: 0IRH2BR587
• Vapor Pressure: 0.01 mmHg;6.44X10-3 mm Hg at 25 °C
• XLogP3: 1.7