4-(oxan-2-yloxy)benzaldehyde

• ChemBase ID: 19060
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(OCCCC1)Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OC1CCCCO1
• InChI: InChI=1S/C12H14O3/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h4-7,9,12H,1-3,8H2
• InChIKey: QYKABQMBXCBINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(oxan-2-yloxy)benzaldehyde
• Synonyms: 4-(Tetrahydro-pyran-2-yloxy)-benzaldehyde

Database IDs

• MDL Number: MFCD02261777
• PubChem SID: 160982367
• PubChem CID: 11252736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4286442
• LogD (pH = 7.4): 2.4286442
• Log P: 2.4286442
• Molar Refractivity: 57.1387 cm^3
• Polarizability: 22.06967 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false