Isobutyl chloroformate (543-27-1) MS

Product NameIsobutyl chloroformate

CAS 543-27-1

Molecular FormulaC5H9ClO2

Molecular Weight136.58

InChIInChI=1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3

InChIKey YOETUEMZNOLGDB-UHFFFAOYSA-N

SmilesC(Cl)(OCC(C)C)=O

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Mass

MS-IW-3856          
isobutyl chloroformate
C5H9ClO2            (Mass of molecular ion:    136)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.6
      26.0       1.6
      27.0      21.0
      28.0       4.9
      29.0      21.0
      31.0       4.4
      36.0       1.9
      38.0       1.9
      39.0      15.0
      40.0       3.0
      41.0      71.5
      42.0      16.8
      43.0     100.0
      44.0       6.7
      53.0       1.0
      55.0       8.6
      56.0      76.3
      57.0      33.3
      58.0       1.7
      59.0       1.0
      63.0      37.9
      65.0      12.3
      93.0       1.7
      94.0       8.3
      95.0       4.1
      96.0       2.7
      97.0       1.1

parameter in CDCl3

¹H NMR	300 MHz
C₅ H₉ Cl O₂	10.5 mol% in CDCl₃
isobutyl chloroformate

    Parameter     ppm  Hz

      D(A)         4.107
      D(B)         2.046
      D(C)         0.981
       J(A,B)          6.68
       J(A,C)          0.0
       J(B,C)          6.67

     Hz     ppm     Int.

   1235.48   4.118    335
   1228.79   4.096    343
    627.27   2.091     32
    620.61   2.069     62
    613.94   2.046     79
    607.25   2.024     65
    600.62   2.002     35
    593.95   1.980     11
    297.61   0.992   1000
    290.95   0.970    957

in CDCl3