2-ethoxy-4-formylphenyl propanoate

• ChemBase ID: 26148
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(OC(=O)CC)c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)CC
• InChI: InChI=1S/C12H14O4/c1-3-12(14)16-10-6-5-9(8-13)7-11(10)15-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: MYFUIYHUKGKRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl propanoate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl propanoate
• Synonyms: 2-ethoxy-4-formylphenyl propanoate; 2-Ethoxy-4-formylphenyl propionate

Database IDs

• MDL Number: MFCD02815437
• PubChem SID: 160989455
• PubChem CID: 704538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1926818
• LogD (pH = 7.4): 2.1926818
• Log P: 2.1926818
• Molar Refractivity: 59.6131 cm^3
• Polarizability: 22.871725 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.938

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%