3-(prop-2-yn-1-yl)oxetan-3-ol

• ChemBase ID: 61780
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O1CC(C1)(CC#C)O
• Canonical SMILES: C#CCC1(O)COC1
• InChI: InChI=1S/C6H8O2/c1-2-3-6(7)4-8-5-6/h1,7H,3-5H2
• InChIKey: NUVJUOZKDXUTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yl)oxetan-3-ol
• IUPAC Traditional name: 3-(prop-2-yn-1-yl)oxetan-3-ol
• Synonyms: 3-(Prop-2-ynyl)oxetan-3-ol

Database IDs

• MDL Number: MFCD20444450
• PubChem SID: 162027521
• PubChem CID: 56777521

CALCULATED PROPERTIES

• Acid pKa: 13.174839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2367975
• LogD (pH = 7.4): -0.23679821
• Log P: -0.23679748
• Molar Refractivity: 29.2308 cm^3
• Polarizability: 11.290946 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%