Monomethyl adipate(627-91-8) 13C NMR
Product NameMonomethyl adipate
CAS627-91-8
Molecular FormulaC7H12O4
Molecular Weight160.17
InChIInChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey UOBSVARXACCLLH-UHFFFAOYSA-N
SmilesC(OC)(=O)CCCCC(O)=O
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MassMS-NW-6401 methyl hydrogen adipate C7H12O4 (Mass of molecular ion: 160)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 2.0 15.0 41.0 17.0 2.1 18.0 10.9 26.0 6.3 27.0 36.9 28.0 22.9 29.0 33.8 30.0 1.9 31.0 16.1 32.0 1.7 33.0 1.7 38.0 1.6 39.0 21.3 40.0 3.2 41.0 47.6 42.0 21.7 43.0 82.8 44.0 7.0 45.0 19.6 50.0 1.7 51.0 2.3 52.0 1.1 53.0 6.5 54.0 17.0 55.0 96.5 56.0 13.0 57.0 11.8 58.0 8.7 59.0 91.6 60.0 15.1 61.0 1.1 68.0 8.5 69.0 19.9 70.0 1.2 71.0 3.5 72.0 8.4 73.0 8.4 74.0 100.0 75.0 4.1 81.0 1.6 82.0 12.9 83.0 36.3 84.0 4.3 85.0 2.2 86.0 2.0 87.0 28.9 88.0 3.1 99.0 3.2 100.0 48.7 101.0 57.6 102.0 3.6 110.0 5.1 111.0 30.8 112.0 2.5 113.0 1.6 114.0 71.3 115.0 6.4 128.0 7.8 129.0 37.1 130.0 2.7 142.0 3.6 143.0 2.3
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H12 O4 0.03 ml : 0.5 ml CDCl3 methyl hydrogen adipate 
Assign. Shift(ppm)
A 11.42 B 3.677 C *1 2.38 D *1 2.36 E 1.75 to 1.63
Hz ppm Int.1469.54 3.678 1000 960.16 2.403 73 957.78 2.397 46 955.95 2.392 55 953.02 2.385 152 948.80 2.375 106 947.34 2.371 96 946.05 2.368 112 944.41 2.364 76 941.48 2.356 160 937.26 2.346 46 934.52 2.339 86 682.48 1.708 50 679.73 1.701 85 678.45 1.698 78 676.80 1.694 191 675.15 1.690 121 673.50 1.686 171 672.77 1.684 178 671.49 1.681 123 669.66 1.676 203 666.73 1.669 85 664.16 1.662 45
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1H NMR 89.56 MHz C7 H12 O4 0.05 ml : 0.5 ml CDCl3 methyl hydrogen adipate Assign. Shift(ppm)
A 11.35 B 3.677 C 2.37 D 1.68 400MHZ : HSP-41-925
Hz ppm Int.1016.80 11.354 238 329.39 3.678 1000 213.28 2.382 383 211.33 2.360 403 186.43 2.082 26 183.79 2.053 24 150.59 1.682 452
in CDCl3
liquid film
4880 A,200 M,liquid
