trans-4'-hexyloxy-4-(methylthio)chalcone(131316-21-7) 1H NMR
Product Nametrans-4'-hexyloxy-4-(methylthio)chalcone
CAS131316-21-7
Molecular FormulaC22H26O2S
Molecular Weight354.50564
InChIInChI=1S/C22H26O2S/c1-3-4-5-6-17-24-20-12-10-19(11-13-20)22(23)16-9-18-7-14-21(25-2)15-8-18/h7-16H,3-6,17H2,1-2H3/b16-9+
InChIKey GDOAXKCLEFQXEL-CXUHLZMHSA-N
SmilesC(=C/C1=CC=C(SC)C=C1)\C(C1=CC=C(OCCCCCC)C=C1)=O
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MassMS-IW-1383 trans-4'-hexyloxy-4-(methylthio)chalcone C22H26O2S (Mass of molecular ion: 354)
Source Temperature: 180 °C Sample Temperature: 170 °C Direct, 75 eV
27.0 1.5 29.0 3.0 39.0 1.0 41.0 5.3 43.0 11.7 55.0 2.2 57.0 1.0 65.0 1.9 89.0 1.0 93.0 2.9 102.0 2.1 115.0 1.0 116.0 1.4 121.0 12.4 122.0 1.2 124.0 8.1 134.0 4.4 146.0 2.4 147.0 1.4 148.0 1.3 149.0 2.1 165.0 4.9 166.0 4.1 167.0 1.3 177.0 5.8 178.0 1.8 181.0 1.2 194.0 3.7 195.0 3.6 205.0 3.0 222.0 2.1 223.0 16.9 224.0 3.1 227.0 3.9 241.0 3.0 242.0 9.3 243.0 1.8 253.0 5.6 254.0 1.9 255.0 9.4 256.0 1.7 269.0 24.8 270.0 45.0 271.0 9.7 272.0 3.1 307.0 8.5 308.0 2.0 326.0 3.3 339.0 2.2 353.0 14.6 354.0 100.0 355.0 25.6 356.0 8.2 357.0 1.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C22 H26 O2 S 0.033 g : 0.5 ml CDCl3 trans-4'-hexyloxy-4-(methylthio)chalcone 
Assign. Shift(ppm)
A 8.021 B 7.753 C 7.549 D 7.506 E 7.247 F 6.962 G 4.028 J 2.507 K 1.805 L 1.47 M 1.37 to 1.33 N 0.913 J(B,D)=15.6HZ 90MHZ : HSP-05-313
Hz ppm Int.3210.21 8.033 214 3208.25 8.028 88 3203.37 8.016 68 3201.29 8.011 228 3198.61 8.004 38 3107.54 7.776 95 3091.92 7.737 126 3023.56 7.566 30 3021.48 7.561 174 3014.77 7.544 68 3013.06 7.540 211 3006.59 7.524 177 2990.97 7.484 128 2900.27 7.258 232 2898.56 7.253 95 2893.55 7.241 65 2891.72 7.236 197 2786.74 6.973 220 2784.79 6.969 88 2779.79 6.956 67 2777.83 6.951 219 2775.15 6.944 37 1616.70 4.046 114 1610.11 4.029 239 1603.64 4.013 120 1002.08 2.508 1000 729.74 1.826 73 722.53 1.808 88 721.19 1.805 74 714.72 1.789 83 708.13 1.772 36 595.95 1.492 47 593.87 1.486 43 588.87 1.474 62 587.89 1.472 61 583.37 1.460 46 580.93 1.454 52 548.22 1.372 59 544.56 1.363 146 540.89 1.354 165 537.23 1.345 203 533.69 1.336 115 530.27 1.327 73 372.07 0.931 108 370.24 0.927 76 368.41 0.922 83 365.11 0.914 301 361.08 0.904 80 359.38 0.900 76 358.03 0.896 104
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1H NMR 89.56 MHz C22 H26 O2 S 0.033 g : 0.5 ml CDCl3 trans-4'-hexyloxy-4-(methylthio)chalcone Assign. Shift(ppm)
A 8.013 B 7.75 C 7.54 D 7.52 E 7.25 F 6.959 G 4.028 J 2.505 K 1.81 L 1.58 to 1.25 M 0.91 400MHZ : HSP-42-098
Hz ppm Int.725.44 8.101 31 722.56 8.068 189 720.69 8.048 69 717.56 8.013 30 715.69 7.992 79 713.69 7.969 225 711.69 7.947 38 710.75 7.937 40 704.19 7.863 55 688.69 7.690 175 682.50 7.621 39 680.56 7.599 143 676.94 7.559 245 673.94 7.526 94 672.06 7.505 249 661.38 7.385 71 652.31 7.284 262 647.75 7.233 39 645.38 7.207 68 644.00 7.191 142 630.06 7.036 37 627.44 7.006 221 625.81 6.988 73 620.44 6.928 70 618.50 6.906 184 616.63 6.886 32 615.88 6.877 30 366.94 4.098 83 364.69 4.073 30 364.31 4.068 31 363.81 4.063 33 360.81 4.029 199 357.69 3.994 30 354.38 3.957 117 224.38 2.506 1000 162.13 1.811 71 122.94 1.373 237 87.81 0.981 91 81.75 0.913 228 75.63 0.845 55
in CDCl3
liquid film
