Pimelic acid(111-16-0) MS
Product NamePimelic acid
CAS111-16-0
Molecular FormulaC7H12O4
Molecular Weight160.17
InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey WLJVNTCWHIRURA-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCC(O)=O
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MassMS-NW-1739 pimelic acid C7H12O4 (Mass of molecular ion: 160)
Source Temperature: 200 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 2.4 16.0 2.0 17.0 2.9 18.0 5.2 26.0 3.6 27.0 37.9 28.0 13.0 29.0 25.2 30.0 1.7 31.0 7.9 35.0 1.0 36.0 6.7 38.0 2.8 39.0 28.3 40.0 5.3 41.0 58.0 42.0 24.9 43.0 36.5 44.0 3.1 45.0 29.1 46.0 1.0 51.0 1.7 53.0 5.9 54.0 8.8 55.0 100.0 56.0 8.2 57.0 6.8 58.0 4.9 59.0 18.4 60.0 79.6 61.0 2.4 65.0 1.1 67.0 4.8 68.0 22.7 69.0 15.8 70.0 5.1 71.0 5.8 72.0 1.0 73.0 33.0 74.0 3.6 81.0 1.7 82.0 2.3 83.0 58.9 84.0 3.6 85.0 1.7 86.0 13.5 87.0 6.0 95.0 1.3 96.0 10.6 97.0 5.8 98.0 2.0 99.0 3.2 100.0 4.5 101.0 45.0 102.0 2.7 113.0 1.7 114.0 51.1 115.0 3.9 116.0 1.2 124.0 15.3 125.0 2.0 142.0 3.2 143.0 2.0
90 MHz in D2O
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1H NMR 89.56 MHz C7 H12 O4 0.045 g : 0.5 ml D2O pimelic acid 
Assign. Shift(ppm)
A 2.364 B 1.56 C 1.41 SOLVENT PEAK REMOVED
Hz ppm Int.219.94 2.456 313 213.06 2.379 1000 206.44 2.306 557 158.69 1.772 97 151.81 1.696 281 144.00 1.608 380 137.31 1.534 396 131.25 1.466 382 126.06 1.408 211 121.88 1.361 137 115.19 1.287 93
in D2O
KBr disc
nujol mull
