2-(oxan-4-yloxy)benzaldehyde

• ChemBase ID: 89610
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=Cc1c(cccc1)OC1CCOCC1
• Canonical SMILES: O=Cc1ccccc1OC1CCOCC1
• InChI: InChI=1S/C12H14O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,9,11H,5-8H2
• InChIKey: UCRWIPOHJNTVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yloxy)benzaldehyde
• IUPAC Traditional name: 2-(oxan-4-yloxy)benzaldehyde
• Synonyms: 2-(tetrahydropyran-4-yloxy)benzaldehyde; 2-(Tetrahydro-2H-pyran-4-yloxy)benzaldehyde 97%

Database IDs

• CAS Number: 898289-31-1
• MDL Number: MFCD09064958
• PubChem SID: 162076477
• PubChem CID: 18936058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4892629
• LogD (pH = 7.4): 1.4892629
• Log P: 1.4892629
• Molar Refractivity: 57.5807 cm^3
• Polarizability: 22.073519 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%