ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate

• ChemBase ID: 10201
• Molecular Formular: C14H18O6
• Molecular Mass: 282.28912
• Monoisotopic Mass: 282.1103383
• SMILES: c1c(c(c(cc1C(=O)CC(=O)OCC)OC)OC)OC
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3
• InChIKey: VEYNISLTHXQSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
• Synonyms: Ethyl 3,4,5-trimethoxybenzoylacetate; Ethyl 3,4,5-trimethoxybenzoylacetate; 3,4,5-三甲氧基苯甲酰乙酸乙酯

Database IDs

• CAS Number: 3044-56-2
• EC Number: 221-251-4
• MDL Number: MFCD00026908
• PubChem SID: 160973508; 24873671
• PubChem CID: 76443

CALCULATED PROPERTIES

• Acid pKa: 10.264864
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4528025
• LogD (pH = 7.4): 1.4522179
• Log P: 1.45281
• Molar Refractivity: 71.7122 cm^3
• Polarizability: 27.982954 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C; 88-91 °C(lit.); 94-95°C

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: (CH3O)3C6H2COCH2CO2C2H5

DETAILS

Sigma Aldrich - 513059

Packaging
5 g in glass bottle