2,4,5-triethoxybenzaldehyde

• ChemBase ID: 112771
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: CCOc1cc(OCC)c(C=O)cc1OCC
• Canonical SMILES: CCOc1cc(OCC)c(cc1OCC)C=O
• InChI: InChI=1S/C13H18O4/c1-4-15-11-8-13(17-6-3)12(16-5-2)7-10(11)9-14/h7-9H,4-6H2,1-3H3
• InChIKey: OQEPUQXAJPNVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-triethoxybenzaldehyde
• IUPAC Traditional name: 2,4,5-triethoxybenzaldehyde
• Synonyms: 2,4,5-TRIETHOXY BENZALDEHYDE

Database IDs

• CAS Number: 67827-54-7
• PubChem SID: 162098253
• PubChem CID: 105686

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2831583
• LogD (pH = 7.4): 2.2831583
• Log P: 2.2831583
• Molar Refractivity: 66.2774 cm^3
• Polarizability: 25.31196 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225731

MP Biomedicals Rare Chemical collection