TEREBIC ACID(79-91-4) MS
Product NameTEREBIC ACID
CAS79-91-4
Molecular FormulaC7H10O4
Molecular Weight158.15
InChIInChI=1S/C7H10O4/c1-7(2)4(6(9)10)3-5(8)11-7/h4H,3H2,1-2H3,(H,9,10)
InChIKey UZBOWOQARWWIER-UHFFFAOYSA-N
SmilesO1C(=O)CC(C(O)=O)C1(C)C
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MassMS-NW-9372 2,2-dimethyl-5-oxotetrahydro-3-furoic acid C7H10O4 (Mass of molecular ion: 158)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 2.1 18.0 3.0 26.0 1.8 27.0 8.8 28.0 3.2 29.0 2.9 31.0 2.8 39.0 6.2 40.0 1.2 41.0 17.4 42.0 3.2 43.0 100.0 44.0 4.6 45.0 3.8 53.0 3.2 54.0 1.3 55.0 50.8 56.0 10.4 57.0 1.5 59.0 46.7 60.0 1.8 67.0 2.0 68.0 2.2 69.0 13.1 70.0 1.1 71.0 3.9 72.0 12.6 73.0 2.8 81.0 1.3 82.0 2.4 96.0 1.2 97.0 4.4 99.0 2.7 100.0 19.1 101.0 3.8 114.0 11.2 115.0 17.1 116.0 1.0 125.0 1.9 141.0 2.2 143.0 53.8 144.0 3.7 158.0 1.3 159.0 4.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H10 O4 0.037 g : 0.5 ml DMSO-d6 2,2-dimethyl-5-oxotetrahydro-3-furoic acid 
Assign. Shift(ppm)
A 12.9 B 3.231 C *1 2.834 D *1 2.725 E *2 1.502 F *2 1.282
Hz ppm Int.5166.57 12.928 41 1300.30 3.254 129 1291.69 3.233 281 1283.26 3.211 156 1148.27 2.874 119 1139.84 2.853 104 1130.69 2.830 214 1122.26 2.809 200 1099.37 2.751 213 1090.76 2.730 203 1081.78 2.707 109 1072.99 2.685 99 600.42 1.503 1000 512.50 1.283 976
in DMSO-d6
KBr disc
nujol mull
