3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanal

• ChemBase ID: 246902
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(OCCO1)ccc(c2)CCC=O
• Canonical SMILES: O=CCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12O3/c12-5-1-2-9-3-4-10-11(8-9)14-7-6-13-10/h3-5,8H,1-2,6-7H2
• InChIKey: FEGFSKLDRDANMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanal
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanal
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanal

Database IDs

• MDL Number: MFCD11584418
• PubChem SID: 164302812
• PubChem CID: 28276218

CALCULATED PROPERTIES

• Acid pKa: 15.233562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.410079
• LogD (pH = 7.4): 1.410079
• Log P: 1.410079
• Molar Refractivity: 51.9986 cm^3
• Polarizability: 20.236816 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%