ACETIC ACID TRANS-2-HEPTEN-1-YL ESTER(16939-73-4) IR1
Product NameACETIC ACID TRANS-2-HEPTEN-1-YL ESTER
CAS16939-73-4
Molecular FormulaC9H16O2
Molecular Weight156.22
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3/b7-6+
InChIKey AWCPMVVOGVEPRC-VOTSOKGWSA-N
SmilesC(OC(=O)C)/C=C/CCCC
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MassMS-IW-2185 trans-2-heptenyl acetate C9H16O2 (Mass of molecular ion: 156)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 3.0 27.0 9.8 28.0 2.1 29.0 6.6 39.0 11.7 40.0 1.8 41.0 22.1 42.0 6.9 43.0 100.0 44.0 4.6 45.0 1.2 51.0 1.1 53.0 5.6 54.0 45.0 55.0 33.7 56.0 5.1 57.0 15.9 58.0 3.4 61.0 3.9 65.0 1.2 66.0 1.3 67.0 20.3 68.0 9.9 69.0 4.9 70.0 6.2 71.0 8.8 72.0 5.5 73.0 2.0 79.0 1.4 81.0 25.8 82.0 1.9 83.0 1.3 85.0 3.4 86.0 2.2 95.0 4.7 96.0 27.4 97.0 5.2 98.0 1.1 99.0 3.7 100.0 3.1 113.0 5.5 114.0 18.1 115.0 1.6 156.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H16 O2 0.05 ml : 0.5 ml CDCl3 trans-2-heptenyl acetate 
Assign. Shift(ppm)
A 5.766 B 5.563 C 4.502 D 2.05 E 2.048 F 1.37 G 1.32 J 0.897 ASSIGNED BY C-H COSY. J(A,B)=15.4HZ
Hz ppm Int.2313.35 5.789 44 2304.69 5.767 35 2299.07 5.753 37 2297.97 5.750 64 2296.88 5.748 37 2291.26 5.734 34 2236.57 5.597 36 2231.45 5.584 39 2230.10 5.581 72 2228.64 5.577 38 2223.51 5.564 38 2214.72 5.542 52 1803.34 4.513 159 1802.37 4.510 167 1796.75 4.496 160 1795.90 4.494 170 833.62 2.086 60 832.52 2.084 41 825.93 2.067 182 818.48 2.048 1000 812.50 2.034 65 557.13 1.395 44 553.83 1.386 48 549.80 1.376 79 548.58 1.373 67 546.02 1.367 65 542.36 1.358 98 541.02 1.354 77 539.67 1.351 88 536.62 1.343 103 533.33 1.335 56 530.88 1.329 79 529.66 1.326 93 526.00 1.317 49 524.17 1.312 55 522.58 1.308 70 516.97 1.294 33 514.65 1.288 39 365.36 0.915 219 362.18 0.907 35 358.28 0.897 381 351.07 0.879 163
in CDCl3
Liquid film
