2-(prop-2-yn-1-yl)-1,4-dioxane

• ChemBase ID: 801832
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: O1C(COCC1)CC#C
• Canonical SMILES: C(C#C)C1COCCO1
• InChI: InChI=1S/C7H10O2/c1-2-3-7-6-8-4-5-9-7/h1,7H,3-6H2
• InChIKey: KRNROVCEKRVBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yl)-1,4-dioxane
• IUPAC Traditional name: 2-(prop-2-yn-1-yl)-1,4-dioxane
• Synonyms: 2-PROP-2-YNYL-1,4-DIOXANE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4825603
• LogD (pH = 7.4): 0.4825603
• Log P: 0.4825603
• Molar Refractivity: 34.0924 cm^3
• Polarizability: 13.192975 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%