methyl 2-chloro-4,4-dimethyl-3-oxopentanoate

• ChemBase ID: 82958
• Molecular Formular: C8H13ClO3
• Molecular Mass: 192.64002
• Monoisotopic Mass: 192.05532196
• SMILES: O=C(C(C(=O)OC)Cl)C(C)(C)C
• Canonical SMILES: COC(=O)C(C(=O)C(C)(C)C)Cl
• InChI: InChI=1S/C8H13ClO3/c1-8(2,3)6(10)5(9)7(11)12-4/h5H,1-4H3
• InChIKey: NGRPVOKPBYTXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4,4-dimethyl-3-oxopentanoate
• IUPAC Traditional name: methyl 2-chloro-4,4-dimethyl-3-oxopentanoate
• Synonyms: Methyl 2-chloro-4,4-dimethyl-3-oxopentanoate; 2-Chloro-4,4-dimethyl-3-oxo-pentanoic acid methyl ester

Database IDs

• CAS Number: 306935-33-1
• MDL Number: MFCD01570535
• PubChem SID: 162070077
• PubChem CID: 2779362

CALCULATED PROPERTIES

• Acid pKa: 8.630504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5830512
• LogD (pH = 7.4): 2.55859
• Log P: 2.583372
• Molar Refractivity: 45.3996 cm^3
• Polarizability: 18.225826 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%; 97%