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

• ChemBase ID: 269700
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12c(OCCO1)ccc(c2)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H14O3/c1-9(13)2-3-10-4-5-11-12(8-10)15-7-6-14-11/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: QJEXWKZOUGAVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09891024
• PubChem SID: 164325610
• PubChem CID: 300429

CALCULATED PROPERTIES

• Acid pKa: 19.591524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8983208
• LogD (pH = 7.4): 1.8983208
• Log P: 1.8983208
• Molar Refractivity: 56.4751 cm^3
• Polarizability: 22.07473 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%