Methyl sorbate(689-89-4) IR2
Product NameMethyl sorbate
CAS689-89-4
Molecular FormulaC7H10O2
Molecular Weight126.15
InChIInChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
InChIKey KWKVAGQCDSHWFK-VNKDHWASSA-N
SmilesC(OC)(=O)/C=C/C=C/C
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MassMS-NW-4690 methyl trans,trans-2,4-hexadienoate C7H10O2 (Mass of molecular ion: 126)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 12.3 18.0 1.8 26.0 2.4 27.0 9.7 28.0 5.3 29.0 3.8 31.0 1.8 37.0 2.3 38.0 6.1 39.0 42.2 40.0 9.2 41.0 59.2 42.0 2.9 43.0 5.0 45.0 1.0 50.0 3.2 51.0 6.1 52.0 2.9 53.0 4.8 54.0 1.0 55.0 7.4 57.0 1.1 59.0 8.5 61.0 1.4 62.0 2.2 63.0 4.0 64.0 1.3 65.0 20.6 66.0 28.4 67.0 100.0 68.0 7.1 69.0 1.6 72.0 3.6 77.0 1.3 79.0 2.2 81.0 2.2 83.0 5.7 84.0 1.0 85.0 1.4 91.0 1.0 93.0 3.0 94.0 4.4 95.0 70.9 96.0 5.8 97.0 2.9 98.0 1.5 111.0 85.0 112.0 5.9 125.0 5.3 126.0 49.2 127.0 4.5 133.0 1.2
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H10 O2 0.05 ml : 0.5 ml CDCl3 methyl trans,trans-2,4-hexadienoate 
Assign. Shift(ppm)
A 7.257 B 6.19 C 6.14 D 5.778 E 3.731 F 1.853 J(A,D)=15.4HZ J(A,B)=10.0HZ J(B,C)=15HZ 90MHZ : HSP-05-317
Hz ppm Int.2913.33 7.290 78 2904.54 7.268 30 2903.44 7.265 71 2897.95 7.252 93 2887.94 7.227 73 2475.59 6.195 52 2474.00 6.191 82 2464.84 6.168 142 2461.91 6.161 99 2461.55 6.160 98 2455.81 6.145 102 2449.46 6.130 31 2440.67 6.108 32 2317.26 5.799 102 2316.65 5.797 115 2301.27 5.759 113 1491.09 3.731 1000 742.19 1.858 289 736.33 1.843 337
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1H NMR 89.56 MHz C7 H10 O2 0.05 ml : 0.5 ml CDCl3 methyl trans,trans-2,4-hexadienoate Assign. Shift(ppm)
A 7.256 B 6.19 C 6.14 D 5.779 E 3.726 F 1.846 400MHZ : HSP-42-188 B AND C WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.652.94 7.291 32 647.81 7.234 30 637.56 7.119 39 558.00 6.231 49 556.00 6.209 129 555.00 6.197 72 550.75 6.150 79 549.69 6.138 112 547.88 6.118 105 524.63 5.858 75 524.06 5.852 85 509.25 5.687 74 508.63 5.680 63 333.75 3.727 1000 167.81 1.874 189 167.38 1.869 188 166.38 1.858 85 165.25 1.846 135 162.88 1.819 206
in CDCl3
CCl4 solution
liquid film
