ethyl 5-methoxy-3-oxopentanoate

• ChemBase ID: 277286
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(C(=O)OCC)C(=O)CCOC
• Canonical SMILES: COCCC(=O)CC(=O)OCC
• InChI: InChI=1S/C8H14O4/c1-3-12-8(10)6-7(9)4-5-11-2/h3-6H2,1-2H3
• InChIKey: HDTMYNBYBPPREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-3-oxopentanoate
• IUPAC Traditional name: ethyl 5-methoxy-3-oxopentanoate
• Synonyms: ethyl 5-methoxy-3-oxopentanoate; 5-Methoxy-3-oxo-pentanoic acid ethyl ester

Database IDs

• CAS Number: 104629-86-9
• MDL Number: MFCD03844433
• PubChem SID: 164333196
• PubChem CID: 21765727

CALCULATED PROPERTIES

• Acid pKa: 10.253457
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5640938
• LogD (pH = 7.4): 0.56349397
• Log P: 0.56410146
• Molar Refractivity: 43.2094 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.542

Product Information

• Purity: 95%; 95+%; 97%