3-(2H-1,3-benzodioxol-5-ylmethyl)cyclobutan-1-one

• ChemBase ID: 153799
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1cc2c(cc1CC1CC(=O)C1)OCO2
• Canonical SMILES: O=C1CC(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12O3/c13-10-4-9(5-10)3-8-1-2-11-12(6-8)15-7-14-11/h1-2,6,9H,3-5,7H2
• InChIKey: AWAOUJUBBHDZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)cyclobutan-1-one
• Synonyms: 3-(1,3-Benzodioxol-5-ylmethyl)cyclobutanone; 3-(3,4-Methylenedioxybenzyl)cyclobutanone; 3-Piperonylcyclobutanone

Database IDs

• CAS Number: 157020-88-7
• MDL Number: MFCD01570993
• PubChem SID: 162247938
• PubChem CID: 609269

CALCULATED PROPERTIES

• Acid pKa: 19.547289
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0876822
• LogD (pH = 7.4): 2.0876822
• Log P: 2.0876822
• Molar Refractivity: 54.0569 cm^3
• Polarizability: 21.34942 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H12O3