ethyl 2-ethyl-2-hydroxy-3-oxobutanoate

• ChemBase ID: 137140
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CCC(C(=O)C)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(C(=O)C)(CC)O
• InChI: InChI=1S/C8H14O4/c1-4-8(11,6(3)9)7(10)12-5-2/h11H,4-5H2,1-3H3
• InChIKey: OYSDQXUXILFUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethyl-2-hydroxy-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-ethyl-2-hydroxy-3-oxobutanoate
• Synonyms: Ethyl 2-ethyl-2-hydroxy-3-oxobutyrate; 2-乙基-2-羟基-3-氧代丁酸乙酯

Database IDs

• CAS Number: 90113-78-3
• MDL Number: MFCD00075086
• PubChem SID: 162231405
• PubChem CID: 11715258

CALCULATED PROPERTIES

• Acid pKa: 10.714062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7413374
• LogD (pH = 7.4): 0.74112964
• Log P: 0.7413401
• Molar Refractivity: 42.6321 cm^3
• Polarizability: 17.000856 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H14O4