1-(2,3,4-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 89208
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: O=C(c1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)C
• InChI: InChI=1S/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H3
• InChIKey: PKNAATJMQOUREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,3,4-trimethoxyacetophenone
• Synonyms: 1-(2,3,4-Trimethoxyphenyl)ethan-1-one; 2',3',4'-Trimethoxyacetophenone 97%; 2′,3′,4′-Trimethoxyacetophenone; 1-(2,3,4-TriMethoxyphenyl)ethanone; 2′,3′,4′-三甲氧基苯乙酮

Database IDs

• CAS Number: 13909-73-4
• EC Number: 237-678-4
• MDL Number: MFCD00008726
• PubChem SID: 162076091; 24851399
• PubChem CID: 83810

CALCULATED PROPERTIES

• Acid pKa: 15.695234
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0578796
• LogD (pH = 7.4): 1.0578796
• Log P: 1.0578796
• Molar Refractivity: 55.8504 cm^3
• Polarizability: 21.643267 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-15 °C(lit.); 14-15°C
• Boiling Point: 295-297 °C(lit.); 295-297°C
• Flash Point: >113 °C; >235.4 °F
• Density: 1.155; 1.155 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5384(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Linear Formula: (CH3O)3C6H2COCH3

DETAILS

Sigma Aldrich - 189812

Packaging
1, 5 g in glass bottle