4-(prop-2-yn-1-yl)oxan-4-ol

• ChemBase ID: 269942
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(#C)CC1(CCOCC1)O
• Canonical SMILES: C#CCC1(O)CCOCC1
• InChI: InChI=1S/C8H12O2/c1-2-3-8(9)4-6-10-7-5-8/h1,9H,3-7H2
• InChIKey: IHPXIGYAZFZPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-yn-1-yl)oxan-4-ol
• IUPAC Traditional name: 4-(prop-2-yn-1-yl)oxan-4-ol
• Synonyms: 4-(prop-2-yn-1-yl)oxan-4-ol

Database IDs

• MDL Number: MFCD17167178
• PubChem SID: 164325852
• PubChem CID: 50990612

CALCULATED PROPERTIES

• Acid pKa: 14.312355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11687801
• LogD (pH = 7.4): -0.11687806
• Log P: -0.11687801
• Molar Refractivity: 38.9616 cm^3
• Polarizability: 14.957482 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.563

Product Information

• Purity: 95%