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

• ChemBase ID: 173653
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(ccc(c1)C(=O)CCC)OCO2
• Canonical SMILES: CCCC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6H,2-3,7H2,1H3
• InChIKey: VHOZZIUFGVJOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)butan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)butan-1-one
• Synonyms: 3',4'-(Methylenedioxy)butyrophenone; 1-(1,3-Benzodioxol-5-yl)-1-butanone; 5-Butyryl-1,3-benzodioxole; 3',4'-(Methylenedioxy)butyrophenone; 3,4-(亚甲基二氧)苯丁酮

Database IDs

• CAS Number: 63740-97-6
• MDL Number: MFCD01075043
• Beilstein Number: 168758
• PubChem SID: 164229563
• PubChem CID: 11805554

CALCULATED PROPERTIES

• Acid pKa: 17.339548
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2992313
• LogD (pH = 7.4): 2.2992313
• Log P: 2.2992313
• Molar Refractivity: 51.4556 cm^3
• Polarizability: 20.21503 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%

DETAILS

Toronto Research Chemicals - M304010

Used in the synthesis of α-propylpiperonylamine and analogs.

REFERENCES

• Williams, R., et al.: J. Pharm. Biomed. Anal., 17, 917 (1998)