(-)-CITRONELLAL(5949-05-3) MS
Product Name(-)-CITRONELLAL
CAS5949-05-3
Molecular FormulaC10H18O
Molecular Weight154.25
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MassMS-IW-9053 (S)-3,7-dimethyl-6-octenal C10H18O (Mass of molecular ion: 154)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.3 18.0 3.4 27.0 19.2 28.0 5.5 29.0 18.6 31.0 1.1 39.0 23.5 40.0 4.8 41.0 100.0 42.0 10.5 43.0 29.3 44.0 2.2 50.0 1.1 51.0 3.5 52.0 1.7 53.0 12.8 54.0 3.7 55.0 53.9 56.0 31.9 57.0 12.3 58.0 2.4 59.0 4.8 63.0 1.1 65.0 3.9 66.0 1.7 67.0 26.8 68.0 16.8 69.0 98.6 70.0 18.0 71.0 18.5 72.0 4.6 73.0 1.0 77.0 6.7 78.0 1.4 79.0 12.3 80.0 5.2 81.0 24.6 82.0 9.7 83.0 19.0 84.0 20.4 85.0 5.4 86.0 1.1 91.0 7.7 92.0 3.1 93.0 22.5 94.0 6.1 95.0 49.8 96.0 7.3 97.0 14.1 98.0 10.8 99.0 1.8 105.0 3.2 107.0 7.1 108.0 2.5 109.0 16.7 110.0 19.4 111.0 21.9 112.0 18.9 113.0 1.7 117.0 1.1 119.0 11.6 120.0 1.3 121.0 32.1 122.0 3.6 123.0 4.9 125.0 2.0 134.0 3.4 135.0 1.0 136.0 17.6 137.0 2.6 138.0 1.4 139.0 11.2 140.0 1.2 154.0 14.3 155.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H18 O 0.05 ml : 0.5 ml CDCl3 (S)-3,7-dimethyl-6-octenal 
Assign. Shift(ppm)
A 9.755 B 5.087 C *1 2.405 D *1 2.234 E 2.07 F 1.98 G *2 1.682 J *2 1.602 K 1.36 to 1.27 L 0.972
Hz ppm Int.3901.06 9.762 248 3898.93 9.756 289 3898.47 9.755 298 3896.33 9.750 234 2041.63 5.109 57 2040.25 5.106 74 2038.88 5.102 61 2037.35 5.098 45 2035.98 5.095 63 2034.61 5.091 110 2033.08 5.088 137 2031.71 5.084 108 2030.33 5.081 58 2028.96 5.077 43 2027.44 5.074 62 2026.06 5.070 74 2024.54 5.066 55 974.88 2.440 68 972.90 2.435 68 969.24 2.426 74 967.25 2.421 74 958.86 2.400 107 956.73 2.394 103 953.22 2.386 114 951.23 2.381 109 905.46 2.266 137 902.71 2.259 136 897.52 2.246 162 894.78 2.239 168 889.43 2.226 87 886.69 2.219 84 881.35 2.206 115 878.75 2.199 120 853.88 2.137 39 844.57 2.114 35 837.86 2.097 51 836.94 2.095 47 830.99 2.080 87 824.28 2.063 92 816.50 2.044 68 807.50 2.021 104 800.02 2.002 130 792.69 1.984 111 785.52 1.966 55 673.52 1.686 744 672.30 1.683 728 641.02 1.604 805 640.56 1.603 800 639.95 1.602 818 564.12 1.412 39 558.17 1.397 48 557.56 1.396 50 555.11 1.389 39 550.69 1.378 86 549.16 1.375 60 544.74 1.364 84 543.98 1.362 92 541.84 1.356 89 538.02 1.347 84 535.74 1.341 86 534.97 1.339 84 529.02 1.324 69 525.82 1.316 83 524.14 1.312 110 519.26 1.300 80 518.19 1.297 83 517.12 1.294 82 511.63 1.281 85 510.56 1.278 85 509.49 1.275 89 508.27 1.272 77 506.90 1.269 77 504.76 1.264 55 502.93 1.259 80 498.35 1.247 42 497.13 1.244 41 495.91 1.241 43 489.50 1.225 41 397.34 0.995 40 394.29 0.987 150 392.00 0.981 1000 385.28 0.965 959 380.55 0.953 52
liquid film
