ethyl 4-(4-formyl-2-methoxyphenoxy)butanoate

• ChemBase ID: 74141
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: O=Cc1cc(c(cc1)OCCCC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)CCCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C14H18O5/c1-3-18-14(16)5-4-8-19-12-7-6-11(10-15)9-13(12)17-2/h6-7,9-10H,3-5,8H2,1-2H3
• InChIKey: YJRYCFVLCSZEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-formyl-2-methoxyphenoxy)butanoate
• IUPAC Traditional name: ethyl 4-(4-formyl-2-methoxyphenoxy)butanoate
• Synonyms: 3-Methoxy-4-[3-(carbethoxy)propyloxy]benzaldehyde, tech

Database IDs

• MDL Number: MFCD01765491
• PubChem SID: 162039060
• PubChem CID: 2736729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8767649
• LogD (pH = 7.4): 1.8767649
• Log P: 1.8767649
• Molar Refractivity: 70.6251 cm^3
• Polarizability: 27.267189 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C

Safety Information

• Storage Warning: Irritant