4-(oxan-2-yloxy)butanal

• ChemBase ID: 178408
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: O1CCCCC1OCCCC=O
• Canonical SMILES: O=CCCCOC1CCCCO1
• InChI: InChI=1S/C9H16O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h6,9H,1-5,7-8H2
• InChIKey: UWMPHMYUITTYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-2-yloxy)butanal
• IUPAC Traditional name: 4-(oxan-2-yloxy)butanal
• Synonyms: 4-[(Tetrahydro-2H-pyran-2-yl)oxy]butanal; 4-(2-Tetrahydropyranyloxy)butyraldehyde; 4-Tetrahydropyranyloxy-butanal

Database IDs

• CAS Number: 54911-85-2
• PubChem SID: 164234318
• PubChem CID: 551206

CALCULATED PROPERTIES

• Acid pKa: 13.972255
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87015766
• LogD (pH = 7.4): 0.87015754
• Log P: 0.87015766
• Molar Refractivity: 45.6596 cm^3
• Polarizability: 18.057873 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Liquid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere