2-(oxolan-2-ylmethoxy)benzaldehyde

• ChemBase ID: 17119
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c(cccc1)C=O)OCC1CCCO1
• Canonical SMILES: O=Cc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C12H14O3/c13-8-10-4-1-2-6-12(10)15-9-11-5-3-7-14-11/h1-2,4,6,8,11H,3,5,7,9H2
• InChIKey: ITNCGWPNAUAGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 2-(oxolan-2-ylmethoxy)benzaldehyde
• Synonyms: 2-(oxolan-2-ylmethoxy)benzaldehyde; 2-(Tetrahydro-furan-2-ylmethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD07643217
• PubChem SID: 160980426
• PubChem CID: 6484130

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: 22.073574 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%