2-(2-ethoxyphenoxy)acetaldehyde

• ChemBase ID: 168355
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1ccc(c(c1)OCC)OCC=O
• Canonical SMILES: O=CCOc1ccccc1OCC
• InChI: InChI=1S/C10H12O3/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-7H,2,8H2,1H3
• InChIKey: BSJSITDCKXHVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenoxy)acetaldehyde
• IUPAC Traditional name: 2-(2-ethoxyphenoxy)acetaldehyde
• Synonyms: (2-Ethoxyphenoxy)acetaldehyde; 2-(2-Ethoxyphenoxy)acetaldehyde DISCONTINUED. NOT STABLE

Database IDs

• CAS Number: 103181-55-1
• PubChem SID: 162262487
• PubChem CID: 11788623

CALCULATED PROPERTIES

• Acid pKa: 14.955256
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3340783
• LogD (pH = 7.4): 1.3340783
• Log P: 1.3340783
• Molar Refractivity: 48.8922 cm^3
• Polarizability: 19.124393 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil