ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate

• ChemBase ID: 139511
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: CCOC(=O)CC(=O)c1ccc(c(c1)OC)OC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H16O5/c1-4-18-13(15)8-10(14)9-5-6-11(16-2)12(7-9)17-3/h5-7H,4,8H2,1-3H3
• InChIKey: BHSYONGONOKNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
• Synonyms: Ethyl 3,4-dimethoxybenzoylacetate; 3,4-二甲氧基苯甲酰乙酸乙酯

Database IDs

• CAS Number: 4687-37-0
• MDL Number: MFCD03424826
• PubChem SID: 24881333; 162233759
• PubChem CID: 2758465

CALCULATED PROPERTIES

• Acid pKa: 10.510695
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.610477
• LogD (pH = 7.4): 1.610145
• Log P: 1.6104813
• Molar Refractivity: 65.249 cm^3
• Polarizability: 25.43393 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C2H5OCOCH2COC6H3(OCH3)2

DETAILS

Sigma Aldrich - 593168

Packaging
1, 5 g in glass bottle