2H-1,3-benzodioxol-5-ylmethyl propanoate

• ChemBase ID: 112722
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: CCC(=O)OCc1ccc2OCOc2c1
• Canonical SMILES: CCC(=O)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12O4/c1-2-11(12)13-6-8-3-4-9-10(5-8)15-7-14-9/h3-5H,2,6-7H2,1H3
• InChIKey: FVRCUNZJSLRIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-ylmethyl propanoate
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-ylmethyl propanoate
• Synonyms: PIPERONYL PROPIONATE

Database IDs

• CAS Number: 6890-26-2
• PubChem SID: 162097695
• PubChem CID: 81316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9707907
• LogD (pH = 7.4): 1.9707907
• Log P: 1.9707907
• Molar Refractivity: 52.4192 cm^3
• Polarizability: 20.95046 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225501

MP Biomedicals Rare Chemical collection