Benzoic acid, 2-hexyl-4,6-dihydroxy-, methyl ester Chemical Properties

Boiling point:

420.4±30.0 °C(Predicted)

Density 

1.131±0.06 g/cm3(Predicted)

pka

8.49±0.24(Predicted)

InChI

InChI=1S/C14H20O4/c1-3-4-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-2/h8-9,15-16H,3-7H2,1-2H3

InChIKey

ROSRLTQYJHJXIK-UHFFFAOYSA-N

SMILES

C(OC)(=O)C1=C(O)C=C(O)C=C1CCCCCC

Benzoic acid, 2-hexyl-4,6-dihydroxy-, methyl ester Usage And Synthesis

Chemical Properties

Red-brown crystalline powder

Uses

Benzoic acid, 2-hexyl-4,6-dihydroxy-, methyl ester, an important organic intermediate, can be used to synthesize organics such as 5-hexylbenzene-1,3-diol, 2-hexyl-4-hydroxy-6-methoxybenzoic acid, and so on.

Preparation

Using heptanone as the raw material, sodium hydroxide was added to initiate the reaction. TosOH, CHz(COOCH3)2, and NaOMe-MeOH were subsequently added for further reaction. Finally, Br2-DMF was added at 0 °C and then heated to 70-80 °C. After 24 hours of reaction, Benzoic acid, 2-hexyl-4,6-dihydroxy-, methyl ester could be obtained.

Solubility in organics

Very soluble in N,N-Dimethylformamide,Soluble in methanol,Sparingly soluble inglacial acetic acid, Very slightly soluble inchloroform, Practically insoluble in water.