(3S)-oxolan-3-ol

• ChemBase ID: 68970
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: O1C[C@H](CC1)O
• Canonical SMILES: O[C@@H]1COCC1
• InChI: InChI=1S/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2/t4-/m0/s1
• InChIKey: XDPCNPCKDGQBAN-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oxolan-3-ol
• IUPAC Traditional name: (3S)-oxolan-3-ol
• Synonyms: 3S-Hydroxytetrahydrofuran; (S)-Tetrahydro-3-furanol; (+)-3-Hydroxytetrahydrofuran; (2S)-2-Hydroxy-1,4-epoxybutane; (3S)-3-Hydroxytetrahydrofuran; (S)-(+)-3-Hydroxytetrahydrofuran; (S)-(+)-Tetrahydro-3-furanol; (S)-(+)-3-Hydroxytetrahydrofuran; (S)-(+)-3-羟基四氢呋喃

Database IDs

• CAS Number: 86087-23-2
• MDL Number: MFCD00064327
• Beilstein Number: 4652609
• PubChem SID: 24857866; 162034700
• PubChem CID: 2733227

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

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 80 °C/15 mmHg(lit.); 80°C/15mm; 80°C/15mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.1; 1.103; 1.103 g/mL at 25 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.45(lit.)
• Optical Rotation: [α]20/D +17.5°, c = 2.4 in methanol; +18 (c=2.4 in methanol)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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+%; 98%; 99%
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

Sigma Aldrich - 296686

Packaging
5, 25 g in glass bottle