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
Mass
MS-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
1H NMR | 89.56 MHz |
C7 H12 O4 | 0.045 g : 0.5 ml D2O |
pimelic acid |
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Assign. Shift(ppm) |
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
Pimelic acid(111-16-0) Raman Atlas of Related Products
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