DL-ISOCITRIC ACID LACTONE(4702-32-3) IR1
Product NameDL-ISOCITRIC ACID LACTONE
CAS4702-32-3
Molecular FormulaC6H6O6
Molecular Weight174.11
InChIInChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)
InChIKey UKZDIMBDWHZXOK-UHFFFAOYSA-N
SmilesC1(OC(C(O)=O)C(C(O)=O)C1)=O
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MassMS-NW-2294 DL-isocitric acid gamma-lactone C6H6O6 (Mass of molecular ion: 174)
Source Temperature: 230 °C Sample Temperature: 270 °C Direct, 75 eV
12.0 2.0 14.0 1.5 16.0 5.0 17.0 11.3 18.0 49.6 22.0 1.0 25.0 1.4 26.0 6.8 27.0 9.7 28.0 58.7 29.0 7.2 30.0 1.0 37.0 3.2 38.0 4.7 39.0 16.9 40.0 11.1 41.0 6.2 42.0 3.8 43.0 2.5 44.0 100.0 45.0 5.0 46.0 1.0 53.0 1.3 54.0 1.2 55.0 13.6 56.0 7.9 57.0 2.2 58.0 1.2 66.0 1.1 68.0 9.2 69.0 2.1 71.0 1.0 73.0 1.4 74.0 1.6 83.0 1.3 84.0 18.2 85.0 1.5 86.0 3.6 101.0 1.8 129.0 1.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H6 O6 0.028 g : 0.5 ml DMSO-d6 DL-isocitric acid gamma-lactone 
Assign. Shift(ppm)
A *1 12. B *1 5.5 C 4.211 D 3.128 E 2.560 F 2.436 J(C,D)=3.6HZ J(D,F)=4.4HZ J(E,D)=10.0HZ J(E,F)=-16.8HZ
Hz ppm Int.1684.69 4.216 995 1681.27 4.207 1000 1407.54 3.522 64 1259.24 3.151 235 1254.97 3.141 391 1251.12 3.131 318 1249.62 3.127 323 1245.56 3.117 389 1241.29 3.106 259 1038.93 2.600 344 1029.10 2.576 316 1025.68 2.567 72 1022.05 2.558 558 1012.01 2.533 591 994.70 2.489 56 993.84 2.487 55 982.31 2.458 521 977.82 2.447 560 965.42 2.416 340 960.94 2.405 301
in DMSO-d6
KBr disc
nujol mull
