Product Nameethyl sorbate
CAS5941-48-0
Molecular FormulaC8H12O2
Molecular Weight140.17968
InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
InChIKey OZZYKXXGCOLLLO-TWTPFVCWSA-N
SmilesC(OCC)(=O)/C=C/C=C/C
Mass
MS-NW-1108 ethyl trans,trans-2,4-hexadienoate C8H12O2 (Mass of molecular ion: 140)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 2.0 18.0 1.6 26.0 2.5 27.0 15.8 28.0 5.4 29.0 19.5 31.0 1.0 32.0 1.2 38.0 3.4 39.0 33.1 40.0 7.9 41.0 47.1 42.0 2.2 43.0 9.0 45.0 2.3 50.0 1.6 51.0 3.9 52.0 2.3 53.0 2.8 54.0 1.4 55.0 4.9 56.0 1.2 58.0 1.3 62.0 1.1 63.0 2.6 65.0 13.5 66.0 20.2 67.0 94.3 68.0 9.1 69.0 4.0 70.0 1.1 79.0 1.1 81.0 3.1 83.0 4.4 84.0 4.2 93.0 1.7 94.0 3.4 95.0 100.0 96.0 8.0 97.0 69.1 98.0 4.1 111.0 8.4 112.0 11.1 125.0 31.6 126.0 2.6 140.0 47.8 141.0 4.7
90 MHz in CDCl3
1H NMR | 89.56 MHz |
C8 H12 O2 | 0.04 ml : 0.5 ml CDCl3 |
ethyl trans,trans-2,4-hexadienoate |
Assign. Shift(ppm) |
Hz ppm Int.
652.69 7.288 85 556.06 6.209 210 555.00 6.197 111 550.75 6.150 103 549.81 6.140 170 547.81 6.117 182 524.25 5.854 118 523.69 5.848 147 508.81 5.682 128 508.31 5.676 105 386.50 4.316 112 379.19 4.234 399 372.06 4.155 419 365.06 4.077 137 168.38 1.881 303 165.75 1.851 178 163.63 1.828 326 163.25 1.823 333 122.44 1.368 446 115.38 1.289 1000 108.19 1.209 396
in CDCl3
CCl4 solution
liquid film
4880 A,150M,liquid
ethyl sorbate(5941-48-0) Raman Atlas of Related Products
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