4-(oxan-4-yloxy)benzaldehyde

• ChemBase ID: 89617
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O(c1ccc(cc1)C=O)C1CCOCC1
• Canonical SMILES: O=Cc1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C12H14O3/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,9,12H,5-8H2
• InChIKey: SIHCMIVOQNBOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-4-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(oxan-4-yloxy)benzaldehyde
• Synonyms: 4-(tetrahydropyran-4-yloxy)benzaldehyde; 4-(4-Formylphenoxy)tetrahydro-2H-pyran; 4-[(Tetrahydro-2H-pyran-4-yl)oxy]benzaldehyde 97%

Database IDs

• CAS Number: 215460-40-5
• MDL Number: MFCD09064964
• PubChem SID: 162076482
• PubChem CID: 15034751

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: 22.071018 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%