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

• ChemBase ID: 173668
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(ccc2c(c1)OCO2)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H14O3/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11/h5-7H,2-4,8H2,1H3
• InChIKey: VSLRIRGQCOPULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)pentan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)pentan-1-one
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-1-pentanone; 3,4-Methylenedioxyphenyl Butyl Ketone

Database IDs

• CAS Number: 63740-98-7
• PubChem SID: 164229578
• PubChem CID: 11790381

CALCULATED PROPERTIES

• Acid pKa: 17.191399
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7438
• LogD (pH = 7.4): 2.7438
• Log P: 2.7438
• Molar Refractivity: 56.0566 cm^3
• Polarizability: 22.052818 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - M304110

Intermediate in the preparation of nervous system stimulants.

REFERENCES

• Vaidyanathaswamy, R., et al.: J. Agric. Food Chem., 25, 1401 (1977)