1-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 111487
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: COc1cc(cc(OC)c1OC)C(=O)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)C
• InChI: InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
• InChIKey: VUGQIIQFXCXZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: 3,4,5-TRIMETHOXYACETOPHENONE; 1-(3,4,5-trimethoxyphenyl)ethanone; 3′,4′,5′-Trimethoxyacetophenone; 3',4',5'-Trimethoxyacetophenone; 3′,4′,5′-三甲氧基苯乙酮; 3',4',5'-三甲氧基苯乙酮

Database IDs

• CAS Number: 1136-86-3
• EC Number: 214-501-9
• MDL Number: MFCD00008738
• Beilstein Number: 1463133
• PubChem SID: 24900407; 162089684
• PubChem CID: 14345

CALCULATED PROPERTIES

• Acid pKa: 16.013332
• 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: 21.641417 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.); 79-83°C
• Boiling Point: 173-174 °C/10 mmHg(lit.); 173-174°C/10mm

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: (CH3O)3C6H2COCH3

DETAILS

MP Biomedicals - 05219477

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T68101

Packaging
25, 100 g in poly bottle
5 g in glass bottle