3-(2H-1,3-benzodioxol-5-yl)propanal

• ChemBase ID: 804543
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=CCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-6H,1-2,7H2
• InChIKey: IDCKZBGINKOTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)propanal
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)propanal
• Synonyms: 3-(1,3-BENZODIOXOL-5-YL)PROPANAL

Database IDs

• CAS Number: 30830-55-8

CALCULATED PROPERTIES

• Acid pKa: 17.43373
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.52018
• LogD (pH = 7.4): 1.52018
• Log P: 1.52018
• Molar Refractivity: 46.8081 cm^3
• Polarizability: 18.397892 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%