3-methoxy-4-(oxolan-2-ylmethoxy)benzaldehyde

• ChemBase ID: 31634
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(c(OCC2OCCC2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC1CCCO1
• InChI: InChI=1S/C13H16O4/c1-15-13-7-10(8-14)4-5-12(13)17-9-11-3-2-6-16-11/h4-5,7-8,11H,2-3,6,9H2,1H3
• InChIKey: KDHACBMWVXSAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(oxolan-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-(oxolan-2-ylmethoxy)benzaldehyde
• Synonyms: 3-Methoxy-4-(tetrahydro-furan-2-ylmethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD09930514
• PubChem SID: 160994941
• PubChem CID: 20111615

CALCULATED PROPERTIES

• Molar Refractivity: 63.8231 cm^3
• Polarizability: 24.60596 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7889947
• LogD (pH = 7.4): 1.7889947
• Log P: 1.7889947

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false