1-chloro-5-methylhexan-2-one

• ChemBase ID: 237539
• Molecular Formular: C7H13ClO
• Molecular Mass: 148.63052
• Monoisotopic Mass: 148.06549272
• SMILES: O=C(CCC(C)C)CCl
• Canonical SMILES: ClCC(=O)CCC(C)C
• InChI: InChI=1S/C7H13ClO/c1-6(2)3-4-7(9)5-8/h6H,3-5H2,1-2H3
• InChIKey: IXGVZCBINOOXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-methylhexan-2-one
• IUPAC Traditional name: 1-chloro-5-methylhexan-2-one
• Synonyms: 1-chloro-5-methylhexan-2-one

Database IDs

• MDL Number: MFCD19232795
• PubChem SID: 164293449
• PubChem CID: 19091938

CALCULATED PROPERTIES

• Acid pKa: 16.970848
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.520316
• LogD (pH = 7.4): 2.520316
• Log P: 2.520316
• Molar Refractivity: 39.3255 cm^3
• Polarizability: 15.526559 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%