oxan-4-ol

• ChemBase ID: 54333
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C1CC(CCO1)O
• Canonical SMILES: OC1CCOCC1
• InChI: InChI=1S/C5H10O2/c6-5-1-3-7-4-2-5/h5-6H,1-4H2
• InChIKey: LMYJGUNNJIDROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ol
• IUPAC Traditional name: oxan-4-ol
• Synonyms: Tetrahydro-pyran-4-ol; Tetrahydro-4-pyranol; Tetrahydro-2H-pyran-4-ol; 4-Hydroxytetrahydro-2H-pyran 97%; 4-Hydroxytetrahydropyran; Tetrahydro-4-pyranol; oxan-4-ol; 四氢-2H-吡喃-4-醇; 四氢吡喃-4-醇

Database IDs

• CAS Number: 2081-44-9
• EC Number: 218-210-8
• MDL Number: MFCD00006633
• Beilstein Number: 102736
• PubChem SID: 162059096; 24888905; 24851868
• PubChem CID: 74956

CALCULATED PROPERTIES

• Acid pKa: 15.112014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.557391
• LogD (pH = 7.4): -0.557391
• Log P: -0.557391
• Molar Refractivity: 26.7368 cm^3
• Polarizability: 10.544464 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 153°C
• Boiling Point: 87 °C/15 mmHg(lit.); 87°C
• Flash Point: 190.4 °F; 86°C; 88 °C
• Density: 1.071; 1.071 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462; n20/D 1.462(lit.)
• Hydrophobicity(logP): -1.132

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-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: ≥97.5% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H10O2

DETAILS

Sigma Aldrich - 198234

Packaging
1, 5 g in glass bottle