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

• ChemBase ID: 311881
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12cc(C(=O)CCC)ccc1OCCO2
• Canonical SMILES: CCCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H14O3/c1-2-3-10(13)9-4-5-11-12(8-9)15-7-6-14-11/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: XSWZTOLEGWPAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29668-47-1
• MDL Number: MFCD02601787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1891303
• LogD (pH = 7.4): 2.1891303
• Log P: 2.1891303
• Molar Refractivity: 56.6461 cm^3
• Polarizability: 22.055367 Å^3
• Polar Surface Area: 35.53 Å^2