ethyl 2,6-dimethylbenzoate

• ChemBase ID: 302046
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCOC(=O)c1c(cccc1C)C
• Canonical SMILES: CCOC(=O)c1c(C)cccc1C
• InChI: InChI=1S/C11H14O2/c1-4-13-11(12)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3
• InChIKey: NBBSIMLSNFENNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dimethylbenzoate
• IUPAC Traditional name: ethyl 2,6-dimethylbenzoate
• Synonyms: 2,6-Dimethylbenzoic acid ethyl ester; Ethyl 2,6-dimethylbenzoate; 2,6-二甲基苯甲酸乙酯

Database IDs

• CAS Number: 36596-67-5
• MDL Number: MFCD00051785
• Beilstein Number: 2575407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3603735
• LogD (pH = 7.4): 3.3603735
• Log P: 3.3603735
• Molar Refractivity: 52.9143 cm^3
• Polarizability: 20.1179 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/0.9mm
• Refractive Index: 1.4980

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%