ethyl 4-methyl-2-oxopentanoate

• ChemBase ID: 289168
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CC(C)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(C)C
• InChI: InChI=1S/C8H14O3/c1-4-11-8(10)7(9)5-6(2)3/h6H,4-5H2,1-3H3
• InChIKey: MGSWAHQQBHNCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-oxopentanoate
• IUPAC Traditional name: ethyl 4-methyl-2-oxopentanoate
• Synonyms: Ethyl 4-methyl-2-oxopentanoate

Database IDs

• CAS Number: 26073-09-6
• PubChem SID: 180674699
• PubChem CID: 117716

CALCULATED PROPERTIES

• Acid pKa: 18.720085
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2340329
• LogD (pH = 7.4): 2.2340329
• Log P: 2.2340329
• Molar Refractivity: 41.2839 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%