2-ethynyl-1,4-dioxane

• ChemBase ID: 801833
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O1C(COCC1)C#C
• Canonical SMILES: C1OCCOC1C#C
• InChI: InChI=1S/C6H8O2/c1-2-6-5-7-3-4-8-6/h1,6H,3-5H2
• InChIKey: SAVQFCUQQSRSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-1,4-dioxane
• IUPAC Traditional name: 2-ethynyl-1,4-dioxane
• Synonyms: 2-ETHYNYL-1,4-DIOXANE

Database IDs

• CAS Number: 1260667-22-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1938991
• LogD (pH = 7.4): 0.1938991
• Log P: 0.1938991
• Molar Refractivity: 29.3374 cm^3
• Polarizability: 11.360461 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%