5-ethenyl-2,2-dimethyl-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 810539
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12OC(OCc1c(ccc2)C=C)(C)C
• Canonical SMILES: C=Cc1cccc2c1COC(O2)(C)C
• InChI: InChI=1S/C12H14O2/c1-4-9-6-5-7-11-10(9)8-13-12(2,3)14-11/h4-7H,1,8H2,2-3H3
• InChIKey: XZPQBLFUXUKEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-2,2-dimethyl-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 5-ethenyl-2,2-dimethyl-4H-1,3-benzodioxine
• Synonyms: 2,2-DIMETHYL-5-VINYL-4H-BENZO[1,3]DIOXINE

Database IDs

• CAS Number: 887577-10-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.844225
• LogD (pH = 7.4): 2.844225
• Log P: 2.844225
• Molar Refractivity: 56.4792 cm^3
• Polarizability: 21.84502 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%