Cycloleucine(52-52-8) IR2

Product NameCycloleucine

CAS 52-52-8

Molecular FormulaC6H11NO2

Molecular Weight129.16

InChIInChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

InChIKey NILQLFBWTXNUOE-UHFFFAOYSA-N

SmilesC1(N)(C(O)=O)CCCC1

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Mass

MS-NW-9342          
1-amino-1-cyclopentanecarboxylic acid
C6H11NO2 H2O        (Mass of molecular ion:    129)

   Source Temperature: 240 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.9
      17.0       1.5
      18.0      12.0
      27.0       4.2
      28.0      12.3
      29.0       3.5
      30.0       9.6
      39.0       5.6
      40.0       1.5
      41.0      13.4
      42.0      12.5
      43.0       2.4
      44.0       1.6
      45.0       1.0
      53.0       1.2
      54.0      12.0
      55.0       9.5
      56.0       6.1
      57.0       3.1
      65.0       1.7
      67.0      19.2
      68.0       1.7
      82.0       3.5
      83.0       2.7
      84.0     100.0
      85.0       6.1
      87.0       3.3
     100.0       8.6

400 MHz in D2O

¹H NMR	399.65 MHz
C₆ H₁₁ N O₂	0.037 g : 0.5 ml D₂O
1-amino-1-cyclopentanecarboxylic acid

    Assign.     Shift(ppm)

      A     *1      2.214
      B     *1      1.87
      C             1.84

     Hz     ppm     Int.

    892.70   2.234    364
    886.96   2.220    430
    885.38   2.216    398
    879.52   2.201    389
    878.05   2.198    339
    876.34   2.193    275
    758.91   1.899    571
    757.45   1.896    540
    754.39   1.888    831
    751.71   1.881    569
    748.17   1.873    821
    743.29   1.860   1000
    741.21   1.855    811
    736.57   1.844    531
    734.13   1.837    442
    731.32   1.830    407
    728.76   1.824    450
    723.75   1.811    403

in D2O