1-chlorohex-5-en-2-one

• ChemBase ID: 244649
• Molecular Formular: C6H9ClO
• Molecular Mass: 132.58806
• Monoisotopic Mass: 132.03419259
• SMILES: O=C(CCl)CCC=C
• Canonical SMILES: ClCC(=O)CCC=C
• InChI: InChI=1S/C6H9ClO/c1-2-3-4-6(8)5-7/h2H,1,3-5H2
• InChIKey: OINKKDHHJHKMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorohex-5-en-2-one
• IUPAC Traditional name: 1-chlorohex-5-en-2-one
• Synonyms: 1-chlorohex-5-en-2-one

Database IDs

• MDL Number: MFCD19232541
• PubChem SID: 164300559
• PubChem CID: 12579605

CALCULATED PROPERTIES

• Acid pKa: 16.929842
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9293088
• LogD (pH = 7.4): 1.9293088
• Log P: 1.9293088
• Molar Refractivity: 34.821 cm^3
• Polarizability: 13.446422 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%