octyl 3-oxobutanoate

• ChemBase ID: 53635
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: C(C(=O)OCCCCCCCC)C(=O)C
• Canonical SMILES: CCCCCCCCOC(=O)CC(=O)C
• InChI: InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3
• InChIKey: IKYDDBGYKFPTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 3-oxobutanoate
• IUPAC Traditional name: octyl 3-oxobutanoate
• Synonyms: Octyl 3-oxobutanoate

Database IDs

• CAS Number: 16436-00-3
• MDL Number: MFCD00059448
• PubChem SID: 162058398
• PubChem CID: 85418

CALCULATED PROPERTIES

• Acid pKa: 9.930989
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4798932
• LogD (pH = 7.4): 3.4786332
• Log P: 3.246576
• Molar Refractivity: 59.5856 cm^3
• Polarizability: 23.672321 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false