ethyl 2-(2-formylphenoxy)butanoate

• ChemBase ID: 41698
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: O(c1c(C=O)cccc1)C(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(Oc1ccccc1C=O)CC
• InChI: InChI=1S/C13H16O4/c1-3-11(13(15)16-4-2)17-12-8-6-5-7-10(12)9-14/h5-9,11H,3-4H2,1-2H3
• InChIKey: RFGGSVBDPHSMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-formylphenoxy)butanoate
• IUPAC Traditional name: ethyl 2-(2-formylphenoxy)butanoate
• Synonyms: Ethyl 2-(2-formylphenoxy)butanoate

Database IDs

• CAS Number: 86602-60-0
• MDL Number: MFCD03425787
• PubChem SID: 162046461
• PubChem CID: 2764072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6000488
• LogD (pH = 7.4): 2.6000488
• Log P: 2.6000488
• Molar Refractivity: 63.7254 cm^3
• Polarizability: 24.728352 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104 - 106 °C @ 0.05 mm Hg; 104-106°C/0.05mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%