ethyl 3-(4-methoxyphenyl)-3-oxopropanoate

• ChemBase ID: 152238
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCOC(=O)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3
• InChIKey: KRAHENMBSVAAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methoxyphenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-methoxyphenyl)-3-oxopropanoate
• Synonyms: MOBEE; Ethyl 4-methoxybenzoylacetate; Ethyl 3-(4-methoxyphenyl)-3-oxopropionate; Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate; 对甲氧基苯甲酰乙酸乙酯; 3-(4-甲氧苯基)-3-氧代丙酸乙酯

Database IDs

• CAS Number: 2881-83-6
• EC Number: 220-733-1
• MDL Number: MFCD00449636
• Beilstein Number: 979481
• PubChem SID: 162246383; 24846838
• PubChem CID: 76150

CALCULATED PROPERTIES

• Acid pKa: 10.720463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.76815
• LogD (pH = 7.4): 1.767945
• Log P: 1.7681525
• Molar Refractivity: 58.7858 cm^3
• Polarizability: 22.890085 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154 °C/1 hPa(lit.)
• Flash Point: 115 °C; 239 °F
• Density: 1.160 g/mL at 20 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 95+%
• Grade: produced by Wacker
• Empirical Formula (Hill Notation): C12H14O4

DETAILS

Sigma Aldrich - 10892

Other Notes
prices for bulk quantities on request
Packaging
250 g in glass bottle