4-(oxolan-2-ylmethoxy)benzaldehyde

• ChemBase ID: 252772
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O1C(COc2ccc(C=O)cc2)CCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C12H14O3/c13-8-10-3-5-11(6-4-10)15-9-12-2-1-7-14-12/h3-6,8,12H,1-2,7,9H2
• InChIKey: XNNTWUIEFDDWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 4-(oxolan-2-ylmethoxy)benzaldehyde
• Synonyms: 4-(tetrahydrofuran-2-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08691127
• PubChem SID: 164308682
• PubChem CID: 16227412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9466659
• LogD (pH = 7.4): 1.9466659
• Log P: 1.9466659
• Molar Refractivity: 57.3599 cm^3
• Polarizability: 22.071075 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%