ethyl 2-(2,6-dimethylphenoxy)acetate

• ChemBase ID: 168521
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1cc(c(c(c1)C)OCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)COc1c(C)cccc1C
• InChI: InChI=1S/C12H16O3/c1-4-14-11(13)8-15-12-9(2)6-5-7-10(12)3/h5-7H,4,8H2,1-3H3
• InChIKey: QXQQEZSRMZQLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,6-dimethylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(2,6-dimethylphenoxy)acetate
• Synonyms: 2-(2,6-Dimethylphenoxy)acetic Acid Ethyl Ester; (2,6-Xylyloxy)acetic Acid Ethyl Ester; NSC 11352; Ethyl 2,6-Dimethylphenoxyacetate

Database IDs

• CAS Number: 6279-47-6
• PubChem SID: 162262653
• PubChem CID: 223596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8231027
• LogD (pH = 7.4): 2.8231027
• Log P: 2.8231027
• Molar Refractivity: 58.2059 cm^3
• Polarizability: 22.666117 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Slightly-Yellowish Oil