1-(2H-1,3-benzodioxol-5-yl)butan-2-one

• ChemBase ID: 302357
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: CCC(=O)Cc1ccc2c(c1)OCO2
• Canonical SMILES: CCC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12O3/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6H,2,5,7H2,1H3
• InChIKey: SWKXHWCUDGJLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)butan-2-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)butan-2-one
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-butanone; Ethyl piperonyl ketone; 1-(3,4-Methylenedioxy)phenyl-2-butanone; 1-(3,4-二亚甲氧基)苯基-2-丁酮

Database IDs

• CAS Number: 23023-13-4
• EC Number: 245-384-2
• MDL Number: MFCD02093417
• Beilstein Number: 6508240

CALCULATED PROPERTIES

• Acid pKa: 15.233134
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.264389
• LogD (pH = 7.4): 2.264389
• Log P: 2.264389
• Molar Refractivity: 51.3105 cm^3
• Polarizability: 20.23325 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C/0.1mm
• Refractive Index: 1.5375

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 96%