methyl 3-oxotetradecanoate

• ChemBase ID: 174142
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: CCCCCCCCCCCC(=O)CC(=O)OC
• Canonical SMILES: CCCCCCCCCCCC(=O)CC(=O)OC
• InChI: InChI=1S/C15H28O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h3-13H2,1-2H3
• InChIKey: DTBSXIIDKUOHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxotetradecanoate
• IUPAC Traditional name: methyl 3-oxotetradecanoate
• Synonyms: Methyl β-Ketomyristate; 3-oxo-Tetradecanoic Acid Methyl Ester; Methyl 3-Oxotetradecanoate

Database IDs

• CAS Number: 22348-97-6
• PubChem SID: 164230052
• PubChem CID: 89670

CALCULATED PROPERTIES

• Acid pKa: 9.921854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.079373
• LogD (pH = 7.4): 5.0780864
• Log P: 4.846056
• Molar Refractivity: 73.3439 cm^3
• Polarizability: 29.19225 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 29-30°C

Safety Information

• Storage Condition: -20°C Freezer