4-CHLOROBUTYRIC ACID(627-00-9) 13C NMR
Product Name4-CHLOROBUTYRIC ACID
CAS627-00-9
Molecular FormulaC4H7ClO2
Molecular Weight122.55
InChIInChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
InChIKey IPLKGJHGWCVSOG-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCl
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MassMS-NW-5116 4-chlorobutyric acid C4H7ClO2 (Mass of molecular ion: 122)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.4 26.0 2.8 27.0 12.8 28.0 12.1 29.0 6.8 31.0 1.4 36.0 6.2 37.0 1.1 38.0 2.0 39.0 9.0 40.0 2.9 41.0 19.9 42.0 15.7 43.0 7.4 45.0 9.5 49.0 3.7 51.0 1.1 55.0 3.1 56.0 3.0 57.0 1.1 58.0 3.3 60.0 100.0 61.0 2.5 63.0 1.2 68.0 1.3 69.0 1.2 73.0 1.7 76.0 1.0 77.0 1.1 85.0 1.6 86.0 4.0 87.0 4.4 105.0 1.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H7 Cl O2 0.04 ml : 0.5 ml CDCl3 4-chlorobutyric acid 
Assign. Shift(ppm)
A 11.8 B 3.614 C 2.564 D 2.111
Hz ppm Int.1058.46 11.819 382 330.35 3.689 459 327.78 3.660 56 324.11 3.619 1000 322.40 3.600 106 317.87 3.550 569 238.75 2.666 220 237.46 2.652 203 236.01 2.636 44 231.91 2.590 332 231.14 2.581 410 230.46 2.574 552 228.32 2.550 83 224.39 2.506 479 223.54 2.496 420 216.78 2.421 32 201.75 2.253 121 200.29 2.237 128 198.07 2.212 50 194.91 2.177 378 192.77 2.153 123 188.24 2.102 404 186.62 2.084 197 183.63 2.051 61 181.92 2.032 226 180.47 2.016 127 179.87 2.009 134 176.37 1.970 33 175.00 1.954 65 173.63 1.939 59
in CDCl3
liquid film
