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

• ChemBase ID: 302105
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: CC(=O)/C=C/c1ccc2c(c1)OCO2
• Canonical SMILES: CC(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+
• InChIKey: XIYPXOFSURQTTJ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-2-one
• Synonyms: 4-(1,3-Benzodioxol-5-yl)-3-buten-2-one; 3,4-(Methylenedioxy)benzylideneacetone; 3,4-(亚甲二氧基)苯亚甲基丙酮

Database IDs

• CAS Number: 3160-37-0
• EC Number: 221-608-4
• MDL Number: MFCD00016907
• Beilstein Number: 83983

CALCULATED PROPERTIES

• Acid pKa: 19.681892
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0889452
• LogD (pH = 7.4): 2.0889452
• Log P: 2.0889452
• Molar Refractivity: 52.3779 cm^3
• Polarizability: 20.061695 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• RTECS: EM9822500
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 98%