5-propyl-6-[(4-propyl-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxole

• ChemBase ID: 162366
• Molecular Formular: C21H24O4
• Molecular Mass: 340.41286
• Monoisotopic Mass: 340.16745925
• SMILES: c12c(cc(c(c1)Cc1ccc3c(c1CCC)OCO3)CCC)OCO2
• Canonical SMILES: CCCc1cc2OCOc2cc1Cc1ccc2c(c1CCC)OCO2
• InChI: InChI=1S/C21H24O4/c1-3-5-14-10-19-20(24-12-23-19)11-16(14)9-15-7-8-18-21(25-13-22-18)17(15)6-4-2/h7-8,10-11H,3-6,9,12-13H2,1-2H3
• InChIKey: WIEJLBMZESIILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-6-[(4-propyl-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-propyl-6-[(4-propyl-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxole
• Synonyms: Bis(2-propyl-4,5-methylenedioxyphenyl)methane; 5,5'-Methylenebis[6-propyl-1,3-benzodioxole; Bis[4,5-(methylenedioxy)-2-propylphenyl]-methane

Database IDs

• CAS Number: 34827-26-4
• PubChem SID: 162256501
• PubChem CID: 71314097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1166244
• LogD (pH = 7.4): 6.1166244
• Log P: 6.1166244
• Molar Refractivity: 95.8154 cm^3
• Polarizability: 37.50324 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B495090

Impurity of Piperonyl Butoxide.

REFERENCES

• Albro, P. et al.: J. Chromatogr 65, 521 (1972).