3-ethoxy-4-(2-hydroxyethoxy)benzaldehyde

• ChemBase ID: 16730
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(c(ccc(c1)C=O)OCCO)OCC
• Canonical SMILES: OCCOc1ccc(cc1OCC)C=O
• InChI: InChI=1S/C11H14O4/c1-2-14-11-7-9(8-13)3-4-10(11)15-6-5-12/h3-4,7-8,12H,2,5-6H2,1H3
• InChIKey: MDSJUPYTWLSFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(2-hydroxyethoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(2-hydroxyethoxy)benzaldehyde
• Synonyms: 3-Ethoxy-4-(2-hydroxy-ethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD02256186
• PubChem SID: 160980037
• PubChem CID: 1757953

CALCULATED PROPERTIES

• Acid pKa: 15.101992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0371115
• LogD (pH = 7.4): 1.0371115
• Log P: 1.0371115
• Molar Refractivity: 56.6093 cm^3
• Polarizability: 21.585314 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false