4-ethoxy-4-oxobutanoic acid

• ChemBase ID: 21698
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(=O)(CCC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CCC(=O)O
• InChI: InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
• InChIKey: LOLKAJARZKDJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-4-oxobutanoic acid
• IUPAC Traditional name: 4-ethoxy-4-oxobutanoic acid
• Synonyms: mono-Ethyl succinate; 4-Ethoxy-4-oxobutanoic acid; 琥珀酸单乙酯

Database IDs

• CAS Number: 1070-34-4
• MDL Number: MFCD00053346
• PubChem SID: 160985005; 24871137
• PubChem CID: 70610

CALCULATED PROPERTIES

• Acid pKa: 4.2112637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2038121
• LogD (pH = 7.4): -2.9215417
• Log P: 0.10421904
• Molar Refractivity: 33.0547 cm^3
• Polarizability: 13.200509 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 248 °C(lit.)
• Density: 1.141 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 90%; 95+%; 97%
• Linear Formula: HO2CCH2CH2CO2C2H5

DETAILS

Sigma Aldrich - 475505

Packaging
5 g in glass bottle