oxolan-3-ol

• ChemBase ID: 63405
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C1(O)COCC1
• Canonical SMILES: OC1COCC1
• InChI: InChI=1S/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2
• InChIKey: XDPCNPCKDGQBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-3-ol
• IUPAC Traditional name: 3-furanol, tetrahydro-; 3-hydroxytetrahydrofuran
• Synonyms: 3-Hydroxytetrahydrofuran; Tetrahydrofuran-3-ol; 3-OH THF; 3-Hydroxytetrahydrofuran; oxolan-3-ol; 3-羟基四氢呋喃

Database IDs

• CAS Number: 453-20-3
• EC Number: 207-219-2
• MDL Number: MFCD00005374
• PubChem SID: 24895720; 162029144
• PubChem CID: 9960
• Chemspider ID: 9566
• Wikipedia Title: 3-Hydroxytetrahydrofuran

CALCULATED PROPERTIES

• Acid pKa: 14.39322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6173507
• LogD (pH = 7.4): -0.61735076
• Log P: -0.6173507
• Molar Refractivity: 21.8714 cm^3
• Polarizability: 8.717666 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179 °C (88-89 °C @17 mm Hg); 181 °C(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 1.087 g/cm3 @19 °C; 1.09 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)
• Vapor Pressure: 760 mmHg ( 181 °C)
• Hydrophobicity(logP): -0.781

Safety Information

• Storage Warning: IRRITANT
• RTECS: LU3450050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Grade: ReagentPlus®
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

Sigma Aldrich - H59109

Packaging
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC