4-(oxan-2-yloxy)butan-1-ol

• ChemBase ID: 178409
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: O1CCCCC1OCCCCO
• Canonical SMILES: OCCCCOC1CCCCO1
• InChI: InChI=1S/C9H18O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9-10H,1-8H2
• InChIKey: MAASHSYTIKTSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-2-yloxy)butan-1-ol
• IUPAC Traditional name: 4-(oxan-2-yloxy)butan-1-ol
• Synonyms: 4-Hydroxybutyl tetrahydropyranyl Ether; 4-(Tetrahydropyran-2-yloxy)butanol; 4-(2-Tetrahydropyranyloxy)-1-hydroxybutane; 2-(4-Hydroxybutoxy)tetrahydro-2H-pyran; 4-Tetrahydropyranyloxy-butan-1-ol

Database IDs

• CAS Number: 51326-51-3
• PubChem SID: 164234319
• PubChem CID: 559113

CALCULATED PROPERTIES

• Acid pKa: 15.970743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91233706
• LogD (pH = 7.4): 0.91233706
• Log P: 0.91233706
• Molar Refractivity: 46.8483 cm^3
• Polarizability: 18.599682 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator