oxan-3-ol

• ChemBase ID: 68412
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C1C(CCCO1)O
• Canonical SMILES: OC1CCCOC1
• InChI: InChI=1S/C5H10O2/c6-5-2-1-3-7-4-5/h5-6H,1-4H2
• InChIKey: BHDLTOUYJMTTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-3-ol
• IUPAC Traditional name: oxan-3-ol
• Synonyms: Tetrahydro-2H-pyran-3-ol; oxan-3-ol; Tetrahydro-pyran-3-ol; (±)-3-Hydroxytetrahydropyran; Tetrahydro-2H-pyran-3-ol; Tetrahydropyran-3-ol

Database IDs

• CAS Number: 19752-84-2
• MDL Number: MFCD00219387
• PubChem SID: 162034143
• PubChem CID: 12256033

CALCULATED PROPERTIES

• Acid pKa: 14.464174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09998804
• LogD (pH = 7.4): -0.09998808
• Log P: -0.09998804
• Molar Refractivity: 26.516 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

• Hydrophobicity(logP): -0.352

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%

DETAILS

Toronto Research Chemicals - T294700

A 3-substituted tetrahydropyran used in the preparation of herbicides as well as pyrazolothiazole compounds as CRF1 (corticotropin-releasing factor type 1) receptor antagonists.