methyl 3-oxodecanoate

• ChemBase ID: 174070
• Molecular Formular: C11H20O3
• Molecular Mass: 200.2747
• Monoisotopic Mass: 200.1412445
• SMILES: C(=O)(CCCCCCC)CC(=O)OC
• Canonical SMILES: CCCCCCCC(=O)CC(=O)OC
• InChI: InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3
• InChIKey: QOQWSGSXXQSUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxodecanoate
• IUPAC Traditional name: methyl 3-oxodecanoate
• Synonyms: 3-Oxo-decanoic Acid Methyl Ester; Methyl 3-Oxodecanoate

Database IDs

• CAS Number: 22348-96-5
• PubChem SID: 164229980
• PubChem CID: 89669

CALCULATED PROPERTIES

• Acid pKa: 9.921854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3010983
• LogD (pH = 7.4): 3.2998116
• Log P: 3.0677814
• Molar Refractivity: 54.9399 cm^3
• Polarizability: 21.8344 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil
• Boiling Point: 92-98°C/0.5mm

Safety Information

• Storage Condition: Refrigerator