3-methylhex-5-en-2-one

• ChemBase ID: 269583
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C(=O)(C(CC=C)C)C
• Canonical SMILES: CC(C(=O)C)CC=C
• InChI: InChI=1S/C7H12O/c1-4-5-6(2)7(3)8/h4,6H,1,5H2,2-3H3
• InChIKey: JIQZYDBOQOYECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhex-5-en-2-one
• IUPAC Traditional name: 3-methylhex-5-en-2-one
• Synonyms: 3-methylhex-5-en-2-one

Database IDs

• MDL Number: MFCD12817391
• PubChem SID: 164325493
• PubChem CID: 12422318

CALCULATED PROPERTIES

• Acid pKa: 19.469397
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9349513
• LogD (pH = 7.4): 1.9349513
• Log P: 1.9349513
• Molar Refractivity: 34.6423 cm^3
• Polarizability: 13.459945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%