1-(2,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 142968
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CC(=O)c1cc(c(cc1OC)OC)OC
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)OC
• InChI: InChI=1S/C11H14O4/c1-7(12)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-6H,1-4H3
• InChIKey: GUTMBHHLVSFJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4,5-trimethoxyphenyl)ethanone
• Synonyms: 2′,4′,5′-Trimethoxyacetophenone; 2′,4′,5′-三甲氧基苯乙酮

Database IDs

• CAS Number: 1818-28-6
• EC Number: 217-333-4
• MDL Number: MFCD00017237
• PubChem SID: 162237194
• PubChem CID: 74560

CALCULATED PROPERTIES

• Acid pKa: 15.662114
• 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: 21.64096 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14O4

DETAILS

Sigma Aldrich - 711233

Packaging
25 g in glass bottle