3,4-bis(ethoxymethoxy)benzaldehyde

• ChemBase ID: 162291
• Molecular Formular: C13H18O5
• Molecular Mass: 254.27902
• Monoisotopic Mass: 254.11542368
• SMILES: c1c(c(ccc1C=O)OCOCC)OCOCC
• Canonical SMILES: CCOCOc1cc(C=O)ccc1OCOCC
• InChI: InChI=1S/C13H18O5/c1-3-15-9-17-12-6-5-11(8-14)7-13(12)18-10-16-4-2/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: WTEDJPYISCQBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(ethoxymethoxy)benzaldehyde
• IUPAC Traditional name: 3,4-bis(ethoxymethoxy)benzaldehyde
• Synonyms: 3,4-Bis(ethoxymethoxy)benzaldehyde

Database IDs

• CAS Number: 128837-28-5
• PubChem SID: 162256426
• PubChem CID: 14629673

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2102723
• LogD (pH = 7.4): 2.2102723
• Log P: 2.2102723
• Molar Refractivity: 66.7716 cm^3
• Polarizability: 26.043245 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil