methyl 3-oxo-2-propanoylpentanoate

• ChemBase ID: 39835
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(C(=O)OC)(C(=O)CC)C(=O)CC
• Canonical SMILES: CCC(=O)C(C(=O)OC)C(=O)CC
• InChI: InChI=1S/C9H14O4/c1-4-6(10)8(7(11)5-2)9(12)13-3/h8H,4-5H2,1-3H3
• InChIKey: VGOJPTQLMHDUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-2-propanoylpentanoate
• IUPAC Traditional name: methyl 3-oxo-2-propanoylpentanoate
• Synonyms: Methyl 3-oxo-2-propionylpentanoate

Database IDs

• CAS Number: 158511-22-9
• MDL Number: MFCD11553015
• PubChem SID: 161003142
• PubChem CID: 21837307

CALCULATED PROPERTIES

• Acid pKa: 4.0473237
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46376082
• LogD (pH = 7.4): -0.23269473
• Log P: 1.6097784
• Molar Refractivity: 46.4046 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%