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

• ChemBase ID: 302078
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CCOC(=O)Cc1c(cc(cc1C)C)C
• Canonical SMILES: CCOC(=O)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H18O2/c1-5-15-13(14)8-12-10(3)6-9(2)7-11(12)4/h6-7H,5,8H2,1-4H3
• InChIKey: OFZZPFNYAMIBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4,6-trimethylphenyl)acetate
• IUPAC Traditional name: ethyl 2-(2,4,6-trimethylphenyl)acetate
• Synonyms: Ethyl 2,4,6-trimethylphenylacetate; Mesitylacetic acid ethyl ester; Ethyl mesitylacetate; 异亚丙基丙酮乙酸乙酯

Database IDs

• CAS Number: 5460-08-2
• MDL Number: MFCD00051916
• Beilstein Number: 2105791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6539602
• LogD (pH = 7.4): 3.6539602
• Log P: 3.6539602
• Molar Refractivity: 62.0069 cm^3
• Polarizability: 23.751106 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-140°C/9mm
• Density: 1.034
• Refractive Index: 1.5050

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%