BENZYL METHYL MALONATE(52267-39-7) ¹H NMR

Product NameBENZYL METHYL MALONATE

CAS 52267-39-7

Molecular FormulaC11H12O4

Molecular Weight208.21

InChIInChI=1S/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey IAUZDBFOEWAQFE-UHFFFAOYSA-N

SmilesC(OC)(=O)CC(OCC1=CC=CC=C1)=O

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¹HNMR

¹³CNMR

IR1

Mass

MS-IW-1790          
benzyl methyl malonate
C11H12O4            (Mass of molecular ion:    208)

   Source Temperature: 270 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       4.5
      27.0       1.5
      28.0       1.4
      29.0       2.8
      31.0       1.2
      39.0       6.0
      41.0       2.0
      42.0       5.6
      43.0       9.6
      44.0       1.1
      50.0       2.3
      51.0       7.0
      52.0       2.0
      57.0       3.9
      59.0      16.2
      63.0       3.4
      64.0       1.1
      65.0      12.4
      69.0       3.0
      74.0      20.8
      75.0       2.0
      77.0      11.1
      78.0       3.1
      79.0      19.6
      80.0       1.7
      87.0       1.0
      88.5       1.1
      89.0       7.2
      90.0      18.9
      91.0      81.6
      92.0       6.7
     101.0       9.9
     105.0      10.6
     106.0       4.7
     107.0     100.0
     108.0      46.5
     109.0       3.5
     120.0       2.3
     148.0       1.0
     180.0       8.3
     208.0      13.0
     209.0       1.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₂ O₄	0.05 ml : 0.5 ml CDCl₃
benzyl methyl malonate

    Assign.     Shift(ppm)

      A             7.34
      B             7.33
      C             7.31
      D             5.157
      E             3.693
      F             3.405

     Hz     ppm     Int.

   2938.35   7.353     72
   2937.13   7.350    149
   2936.04   7.347    201
   2934.57   7.343    237
   2931.64   7.336    822
   2928.59   7.328    134
   2926.88   7.324    155
   2924.56   7.318    108
   2922.00   7.312     91
   2918.33   7.303     70
   2916.75   7.299     48
   2061.40   5.159    638
   2055.30   5.143     33
   1476.32   3.695   1000
   1364.38   3.414     32
   1361.08   3.406    725
   1357.06   3.396     34

in CDCl3