ethyl 5,5-dimethyl-3-oxohexanoate

• ChemBase ID: 798018
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(CC(=O)CC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC(C)(C)C
• InChI: InChI=1S/C10H18O3/c1-5-13-9(12)6-8(11)7-10(2,3)4/h5-7H2,1-4H3
• InChIKey: PVBDWJORUZWRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,5-dimethyl-3-oxohexanoate
• IUPAC Traditional name: ethyl 5,5-dimethyl-3-oxohexanoate
• Synonyms: 5,5-Dimethyl-3-oxo-hexanoic acid ethyl ester

Database IDs

• CAS Number: 5435-91-6

CALCULATED PROPERTIES

• Acid pKa: 9.256956
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.233305
• LogD (pH = 7.4): 2.2273922
• Log P: 2.233381
• Molar Refractivity: 50.3082 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%