oxetan-3-ol

• ChemBase ID: 61707
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: O1CC(C1)O
• Canonical SMILES: OC1COC1
• InChI: InChI=1S/C3H6O2/c4-3-1-5-2-3/h3-4H,1-2H2
• InChIKey: QMLWSAXEQSBAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-3-ol
• IUPAC Traditional name: oxetan-3-ol
• Synonyms: 3-Hydroxyoxetane; 1,3-Epoxy-2-propanol; 3-Oxetanol; 3-Oxetanol; 3-Hydroxyoxetane; 3-Oxetanol; oxetan-3-ol

Database IDs

• CAS Number: 7748-36-9
• MDL Number: MFCD09056790
• PubChem SID: 162027448
• PubChem CID: 9942117

CALCULATED PROPERTIES

• Acid pKa: 14.040822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.67731047
• LogD (pH = 7.4): -0.6773105
• Log P: -0.67731047
• Molar Refractivity: 17.006 cm^3
• Polarizability: 6.8989635 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153°C; 153°C
• Flash Point: 188.6 °F; 87 °C; 87°C(189°F)
• Density: 1.167; 1.167 g/mL at 25 °C
• Refractive Index: 1.438; n20/D 1.438
• Hydrophobicity(logP): -0.691

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 23-26-36/37/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318-H227; H302-H315-H318-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H6O2

DETAILS

Sigma Aldrich - 733296

Packaging
1 g in glass bottle