DL-Homocysteine(454-29-5) IR1
Product NameDL-Homocysteine
CAS454-29-5
Molecular FormulaC4H9NO2S
Molecular Weight135.18
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N
SmilesC(O)(=O)[C@H](CCS)N
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MassMS-NW-5762 DL-homocysteine C4H9NO2S (Mass of molecular ion: 135)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
14.0 1.2 15.0 4.6 16.0 1.0 17.0 5.2 18.0 22.3 19.0 1.8 25.0 1.1 26.0 7.7 27.0 20.3 28.0 77.4 29.0 17.9 30.0 24.6 32.0 5.6 33.0 5.5 34.0 10.4 35.0 4.2 36.0 3.0 37.0 1.1 38.0 2.4 39.0 7.2 40.0 2.6 41.0 8.5 42.0 28.7 43.0 55.8 44.0 66.8 45.0 20.4 46.0 11.0 47.0 27.5 48.0 1.1 49.0 1.5 51.0 1.5 52.0 4.0 53.0 2.4 54.0 12.6 55.0 15.3 56.0 100.0 57.0 16.3 58.0 4.8 59.0 5.5 60.0 5.4 61.0 27.8 62.0 1.9 63.0 1.6 69.0 1.1 70.0 2.6 71.0 2.6 72.0 6.7 73.0 12.5 74.0 33.7 75.0 16.0 83.0 4.4 84.0 1.8 86.0 1.5 87.0 2.0 88.0 12.8 89.0 57.0 90.0 76.8 91.0 6.7 92.0 4.2 99.0 2.8 100.0 2.0 101.0 13.3 102.0 1.8 115.0 1.5 117.0 50.9 118.0 3.6 119.0 2.9 133.0 3.2 135.0 1.6
400 MHz in D2O
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1H NMR 399.65 MHz C4 H9 N O2 S 0.030 g : 0.5 ml D2O DL-homocysteine 
Assign. Shift(ppm)
A 3.890 B 2.66 C *1 2.19 D *1 2.13 THE SOLVENT PEAK SUPPRESSED.
Hz ppm Int.1561.16 3.907 611 1555.42 3.892 693 1553.96 3.889 803 1548.34 3.875 631 1089.60 2.727 119 1083.13 2.711 167 1081.54 2.707 164 1076.05 2.693 490 1069.46 2.676 582 1067.87 2.673 1000 1061.04 2.655 812 1059.81 2.652 739 1052.73 2.635 508 1047.12 2.621 135 1046.02 2.618 167 1039.06 2.600 123 893.68 2.237 81 888.06 2.223 102 886.84 2.220 122 885.74 2.217 110 881.10 2.205 132 879.03 2.200 343 873.29 2.186 344 872.19 2.183 395 870.97 2.180 379 868.04 2.173 327 866.46 2.169 377 865.23 2.165 382 864.01 2.162 352 861.21 2.155 446 859.99 2.152 428 858.40 2.148 333 853.27 2.136 475 846.31 2.118 327 839.48 2.101 98 838.50 2.099 118 838.13 2.098 118 831.67 2.081 65
KBr disc
nujol mull
