Sodium dehydroacetate (4418-26-2) IR1
Product NameSodium dehydroacetate
CAS4418-26-2
Molecular FormulaC8H7NaO4
Molecular Weight190.13
InChIInChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1
InChIKey YIOCQGHBBNGBND-UHFFFAOYSA-N
SmilesC([C-]1C(OC(C)=CC1=O)=O)(=O)C.[Na+]
90 MHz in DMSO-d6
90 MHz in D2O
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1H NMR 89.56 MHz C8 H7 Na O4 0.043 g : 0.5 ml DMSO-d6 dehydroacetic acid sodium salt 
Assign. Shift(ppm)
A 5.441 B 2.303 C 1.964 J(A,C)=-0.8HZ
Hz ppm Int.487.75 5.447 208 486.88 5.437 189 206.31 2.304 1000 176.31 1.969 591 175.50 1.960 486
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1H NMR 89.56 MHz C8 H7 Na O4 0.044 g : 0.5 ml D2O dehydroacetic acid sodium salt Assign. Shift(ppm)
A 5.73 B 2.447 C 2.104 J(A,C)=-0.8HZ
Hz ppm Int.513.81 5.738 128 513.00 5.729 121 219.25 2.449 1000 215.50 2.407 35 214.44 2.395 28 188.88 2.109 550 188.06 2.100 519
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
