Sodium gentisate(4955-90-2) IR1
Product NameSodium gentisate
CAS4955-90-2
Molecular FormulaC7H7NaO4
Molecular Weight178.12
InChIInChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);/q;+1/p-1
InChIKey MOIJZWWOFOQFMH-UHFFFAOYSA-M
SmilesC1(C([O-])=O)C=C(C=CC=1O)O.[Na+]
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C7 H5 Na O4 0.041 g : 0.5 ml DMSO-d6 sodium 2,5-dihydroxybenzoate 
Assign. Shift(ppm)
A *1 14.5 B *1 8.77 C 7.201 D 6.672 E 6.509
Hz ppm Int.5783.14 14.471 148 3504.21 8.769 509 2879.39 7.205 877 2876.40 7.198 898 2672.97 6.689 505 2669.77 6.681 484 2664.43 6.667 617 2661.22 6.659 631 2605.45 6.520 1000 2596.90 6.498 793
in DMSO-d6
in D2O
KBr disc
nujol mull
