6-METHYLSALICYLIC ACID ETHYL ESTER

The CAS register number of 6-Methylsalicylic acid ethyl ester is 6555-40-4. It also can be called as Benzoic acid,2-hydroxy-6-methyl-, ethyl ester and the IUPAC name about this chemical is ethyl 2-hydroxy-6-methylbenzoate. It belongs to the Aromatic Esters. When you are using it, please avoid contact with skin and eyes.

Physical properties about 6-Methylsalicylic acid ethyl ester are: (1)ACD/LogP: 3.33; (2)ACD/LogD (pH 5.5): 3.328; (3)ACD/LogD (pH 7.4): 3.327; (4)ACD/BCF (pH 5.5): 199.127; (5)ACD/BCF (pH 7.4): 198.676; (6)ACD/KOC (pH 5.5): 1539.293; (7)ACD/KOC (pH 7.4): 1535.802; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 46.53Ų; (12)Index of Refraction: 1.535; (13)Molar Refractivity: 49.365 cm³; (14)Molar Volume: 158.538 cm³; (15)Polarizability: 19.57x10^-24cm³; (16)Surface Tension: 42.405 dyne/cm; (17)Enthalpy of Vaporization: 50.546 kJ/mol; (18)Boiling Point: 248.598 °C at 760 mmHg; (19)Vapour Pressure: 0.015 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-methyl-2-oxo-cyclohex-3-enecarboxylic acid ethyl ester. This reaction will need reagent cupric chloride, LiCl and solvent dimethylformamide. The reaction time is 2.5 hour(s) with reaction temperature of 90 ℃. The yield is about 53%.

Uses of 6-Methylsalicylic acid ethyl ester: it can be used to produce 2-hydroxy-6-methyl-benzoic acid at heating. This reaction will need reagent aq. NaOH and solvent ethanol. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1c(cccc1O)C
(2)InChI: InChI=1/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3
(3)InChIKey: KWXBNUYCDMPLEQ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3
(5)Std. InChIKey: KWXBNUYCDMPLEQ-UHFFFAOYSA-N