DL-3-Aminobutyric acid(2835-82-7) IR1
Product NameDL-3-Aminobutyric acid
CAS2835-82-7
Molecular FormulaC4H9NO2
Molecular Weight103.12
InChIInChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey OQEBBZSWEGYTPG-UHFFFAOYSA-N
SmilesC(N)(C)CC(=O)O
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MassMS-NW-8159 DL-3-amino-n-butyric acid C4H9NO2 (Mass of molecular ion: 103)
Source Temperature: 200 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 2.8 18.0 16.3 27.0 2.8 28.0 10.7 29.0 1.1 30.0 1.2 39.0 2.7 40.0 1.6 41.0 5.6 42.0 17.2 43.0 19.6 44.0 100.0 45.0 4.7 46.0 4.8 56.0 1.1 57.0 2.5 58.0 1.7 60.0 1.5 70.0 21.4 84.0 2.3 88.0 14.7 103.0 1.4
90 MHz in D2O
400 MHz in D2O
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1H NMR 89.56 MHz C4 H9 N O2 0.045 g : 0.5 ml D2O DL-3-amino-N-butyric acid 
Assign. Shift(ppm)
A 3.615 B 2.499 C 1.324 SOLVENT PEAK REMOVED
Hz ppm Int.334.11 3.731 89 327.70 3.660 183 320.95 3.584 198 314.03 3.507 115 307.53 3.434 33 226.61 2.531 768 220.12 2.458 560 121.85 1.361 1000 115.19 1.287 931
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1H NMR 399.65 MHz C4 H9 N O2 0.036 g : 0.5 ml D2O DL-3-amino-N-butyric acid Assign. Shift(ppm)
A 3.616 B 3.501 C 1.324 THE SOLVENT PEAK SUPPRESSED.
Hz ppm Int.1462.04 3.659 30 1455.44 3.642 110 1448.73 3.625 203 1445.31 3.617 59 1442.02 3.609 204 1435.30 3.592 111 1001.34 2.506 605 995.12 2.490 448 993.90 2.487 441 544.56 1.363 38 543.82 1.361 39 542.85 1.359 41 532.35 1.333 1000 525.63 1.316 942
in D2O
KBr disc
nujol mull
