ethyl 2-oxo-2-(2,4,6-trimethylphenyl)acetate

• ChemBase ID: 73531
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O=C(c1c(cc(cc1C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H16O3/c1-5-16-13(15)12(14)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
• InChIKey: XRSPPFOBPRPYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(2,4,6-trimethylphenyl)acetate
• IUPAC Traditional name: ethyl 2-oxo-2-(2,4,6-trimethylphenyl)acetate
• Synonyms: Ethyl (2,4,6-trimethylphenyl)glyoxylate; Mesitylglyoxylic acid ethyl ester; Ethyl mesitylglyoxylate; Ethyl 2-(2,4,6-trimethylphenyl)glyoxylate tech.; 2,4,6-三甲苯基乙醛酸乙酯

Database IDs

• CAS Number: 5524-57-2
• MDL Number: MFCD00151821
• Beilstein Number: 2970031
• PubChem SID: 162038450
• PubChem CID: 2736481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.766787
• LogD (pH = 7.4): 3.766787
• Log P: 3.766787
• Molar Refractivity: 62.897 cm^3
• Polarizability: 23.800304 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-112°C/0.3mm; 164-165°C/10mm
• Refractive Index: 1.5120

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%