3-ethynyloxane

• ChemBase ID: 797317
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: O1CC(CCC1)C#C
• Canonical SMILES: C#CC1CCCOC1
• InChI: InChI=1S/C7H10O/c1-2-7-4-3-5-8-6-7/h1,7H,3-6H2
• InChIKey: DTLSLEAJHZFBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyloxane
• IUPAC Traditional name: 3-ethynyloxane
• Synonyms: 3-Ethynyltetrahydro-2H-pyran

Database IDs

• CAS Number: 1260667-24-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9773023
• LogD (pH = 7.4): 0.9773023
• Log P: 0.9773023
• Molar Refractivity: 32.6887 cm^3
• Polarizability: 12.487106 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%