2,2-dimethylhexa-4,5-dien-3-one

• ChemBase ID: 278721
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C(=CC(=O)C(C)(C)C)=C
• Canonical SMILES: C=C=CC(=O)C(C)(C)C
• InChI: InChI=1S/C8H12O/c1-5-6-7(9)8(2,3)4/h6H,1H2,2-4H3
• InChIKey: IHMGJUBIYCXOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhexa-4,5-dien-3-one
• IUPAC Traditional name: 2,2-dimethylhexa-4,5-dien-3-one
• Synonyms: 2,2-dimethylhexa-4,5-dien-3-one

Database IDs

• MDL Number: MFCD20441522
• PubChem SID: 164334631
• PubChem CID: 12721531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8990312
• LogD (pH = 7.4): 2.8990312
• Log P: 2.8990312
• Molar Refractivity: 38.8266 cm^3
• Polarizability: 14.753563 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.529

Product Information

• Purity: 95%