methyl 2-(4-formyl-2,6-dimethylphenoxy)acetate

• ChemBase ID: 265589
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(c(cc(cc1C)C=O)C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1c(C)cc(cc1C)C=O
• InChI: InChI=1S/C12H14O4/c1-8-4-10(6-13)5-9(2)12(8)16-7-11(14)15-3/h4-6H,7H2,1-3H3
• InChIKey: MSJWOCJILYIXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-formyl-2,6-dimethylphenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-formyl-2,6-dimethylphenoxy)acetate
• Synonyms: methyl 2-(4-formyl-2,6-dimethylphenoxy)acetate

Database IDs

• MDL Number: MFCD11188405
• PubChem SID: 164321499
• PubChem CID: 18373335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.178797
• LogD (pH = 7.4): 2.178797
• Log P: 2.178797
• Molar Refractivity: 60.0413 cm^3
• Polarizability: 22.743626 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%