DL-PANTOTHENIC ACID CALCIUM SALT(6381-63-1) IR1
Product NameDL-PANTOTHENIC ACID CALCIUM SALT
CAS6381-63-1
Molecular FormulaC9H19CaNO5
Molecular Weight261.33
InChIInChI=1S/C9H17NO5.Ca.2H/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;;
InChIKey LPEKLWLORZBSDK-UHFFFAOYSA-N
SmilesC(O)(C(=O)NCCC(=O)O)C(C)(C)CO.[Ca]
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C18 H32 Ca N2 O10 0.039 g : 0.5 ml DMSO-d6 calcium DL-pantothenate 
Assign. Shift(ppm)
A 7.70 B 3.72 C *1 3.31 D 3.27 E *1 3.165 F 2.18 G *2 0.811 J *2 0.780
Hz ppm Int.3111.94 7.787 60 3106.08 7.773 125 3099.98 7.757 65 1485.96 3.719 395 1328.13 3.324 148 1317.63 3.297 227 1313.60 3.287 127 1308.84 3.275 122 1307.74 3.273 123 1303.47 3.262 114 1296.63 3.245 61 1269.04 3.176 178 1258.54 3.150 150 879.39 2.201 86 874.51 2.189 145 872.68 2.184 147 866.21 2.168 77 865.72 2.167 77 324.10 0.811 980 316.89 0.793 135 312.01 0.781 1000
KBr disc
nujol mull
