3-(2H-1,3-benzodioxol-5-yloxy)butan-2-one

• ChemBase ID: 41453
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12cc(OC(C(=O)C)C)ccc1OCO2
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H12O4/c1-7(12)8(2)15-9-3-4-10-11(5-9)14-6-13-10/h3-5,8H,6H2,1-2H3
• InChIKey: BYIVAECGUIYOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yloxy)butan-2-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yloxy)butan-2-one
• Synonyms: 3-(1,3-Benzodioxol-5-yloxy)-2-butanone

Database IDs

• MDL Number: MFCD03425778
• PubChem SID: 162046216
• PubChem CID: 2763965

CALCULATED PROPERTIES

• Acid pKa: 18.155355
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8151811
• LogD (pH = 7.4): 1.8151811
• Log P: 1.8151811
• Molar Refractivity: 52.4177 cm^3
• Polarizability: 20.939848 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32 °C; 30-32°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%