Dopamine hydrochloride(62-31-7) IR2
Product NameDopamine hydrochloride
CAS62-31-7
Molecular FormulaC8H12ClNO2
Molecular Weight189.64
InChIInChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
InChIKey CTENFNNZBMHDDG-UHFFFAOYSA-N
SmilesNCCC1C=CC(O)=C(O)C=1.[H]Cl
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MassMS-IW-3765 4-(2-aminoethyl)pyrocatechol hydrochloride C8H11NO2 HCl (Mass of molecular ion: 153)
Source Temperature: 130 °C Sample Temperature: 100 °C Direct, 75 eV
27.0 2.2 28.0 3.9 30.0 86.1 31.0 1.8 35.0 3.5 36.0 26.0 37.0 1.2 38.0 9.1 39.0 5.2 40.0 1.3 41.0 1.6 42.0 1.4 43.0 1.3 50.0 2.4 51.0 13.2 52.0 2.6 53.0 3.5 55.0 2.3 62.0 1.0 63.0 2.1 65.0 2.2 66.0 1.8 67.0 1.7 76.0 1.0 77.0 16.4 78.0 7.3 79.0 1.6 89.0 1.0 94.0 1.2 95.0 1.0 105.0 3.5 106.0 3.4 107.0 2.9 123.0 38.2 124.0 100.0 125.0 7.7 136.0 1.4 153.0 21.7 154.0 2.0
90 MHz in D2O
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H11 N O2 0.036 g : 0.5 ml D2O 4-(2-aminoethyl)pyrocatechol hydrochloride 
Assign. Shift(ppm)
A 6.92 B 6.87 C 6.787 E 3.250 F 2.91 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.626.25 6.993 338 618.06 6.902 1000 616.56 6.885 548 614.75 6.865 802 610.75 6.820 674 608.69 6.797 370 602.94 6.733 204 600.63 6.707 162 300.94 3.361 219 299.13 3.340 245 294.31 3.287 338 292.06 3.262 722 290.63 3.246 150 290.25 3.241 147 286.31 3.197 583 267.13 2.983 356 266.06 2.971 493 259.81 2.901 567 252.94 2.825 188 252.81 2.823 188 251.06 2.804 179
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1H NMR 399.65 MHz C8 H11 N O2 0.038 g : 0.5 ml DMSO-d6 4-(2-aminoethyl)pyrocatechol hydrochloride Assign. Shift(ppm)
A *1 8.97 B *1 8.90 C 8.15 D 6.711 E 6.662 F 6.489 G 2.917 J 2.736
Hz ppm Int.3586.88 8.976 519 3578.34 8.954 33 3563.54 8.917 31 3556.06 8.898 532 3256.07 8.148 480 2686.46 6.723 824 2683.11 6.714 43 2682.19 6.712 42 2678.38 6.702 1000 2663.73 6.666 738 2661.59 6.660 783 2598.42 6.502 417 2596.28 6.497 398 2590.33 6.482 352 2588.20 6.477 343 1173.86 2.938 174 1166.99 2.921 303 1159.21 2.901 250 1100.46 2.754 439 1094.51 2.739 302 1091.61 2.732 464 1084.44 2.714 289
in D2O
in DMSO-d6
KBr disc
nujol mull
