(1E)-1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one

• ChemBase ID: 173633
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1c2c(ccc1/C=C/C(=O)C(C)(C)C)OCO2
• Canonical SMILES: O=C(C(C)(C)C)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8H,9H2,1-3H3/b7-5+
• InChIKey: LXFNQCGNCFRKRR-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
• IUPAC Traditional name: (1E)-1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
• Synonyms: 4,4-Dimethyl-1-(3,4-methylenedioxyphenyl)-1-penten-3-one; 4,4-Dimethyl-1-[3,4-(methylenedioxy)phenyl]-1-penten-3-one; 1-(3,4-Methylenedioxyphenyl)-4,4-dimethyl-pent-1-en-3-one

Database IDs

• CAS Number: 2419-68-3
• PubChem SID: 164229543
• PubChem CID: 6444507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8884816
• LogD (pH = 7.4): 3.8884816
• Log P: 3.8884816
• Molar Refractivity: 66.0803 cm^3
• Polarizability: 25.58224 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Cyrstalline Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: -20°C Freezer