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Back ChemicalBook Home>CAS DataBase List>40853-55-2More Spectrum> ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) 1H NMR

40853-55-2

ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) 1H NMR

Molecular FormulaC12H24O2

Molecular Weight200.32

InChIInChI=1S/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3

InChIKey QLFSGYMLVZGFJT-UHFFFAOYSA-N

SmilesC(C(C)C)(COC(=O)C)CCC(C)C

  • ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) <sup>1</sup>H NMR
    Mass

    MS-IW-2164          
    2-isopropyl-5-methylhexyl acetate
    C12H24O2            (Mass of molecular ion:    200)
    

       Source Temperature: 220 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          15.0       1.7
          27.0       6.5
          28.0       1.0
          29.0       7.7
          39.0       5.2
          40.0       1.0
          41.0      25.9
          42.0       5.0
          43.0     100.0
          44.0       2.9
          53.0       2.3
          54.0       2.4
          55.0      44.6
          56.0      59.4
          57.0      53.5
          58.0       2.5
          61.0       8.7
          67.0       2.8
          68.0       3.3
          69.0      65.0
          70.0      29.4
          71.0      37.5
          72.0       2.2
          73.0       4.6
          74.0       1.8
          81.0       2.5
          82.0       3.9
          83.0      19.1
          84.0      58.8
          85.0      22.9
          86.0       2.3
          96.0       3.2
          97.0      25.1
          98.0       3.9
         100.0       1.3
         112.0       3.7
         125.0       3.5
         126.0       1.0
         127.0       1.6
         140.0      12.4
         141.0       1.4
         157.0       5.4
    

400 MHz in CDCl3

  • ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) <sup>1</sup>H NMR

    1H NMR 399.65 MHz
    C12 H24 O2 0.05 ml : 0.5 ml CDCl3
    2-isopropyl-5-methylhexyl acetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 4.028 B *1 4.006 C 2.039 D 1.780 E 1.509 F 1.46 G *2 1.34 J *2 1.23 K 1.19 L *3 0.896 M *3 0.890 N *4 0.884 R *4 0.878 ASSIGNED BY H-H AND C-H COSY. J(A,B)=-11.1HZ J(A,F)=6.2HZ J(B,F)=5.9HZ J(D,F)=4.8HZ

         Hz     ppm     Int.
    

       1623.05   4.062     31
       1616.82   4.046     31
       1611.94   4.034    120
       1605.35   4.017    196
       1599.24   4.002    124
       1594.12   3.989     33
       1588.26   3.975     31
        815.06   2.040   1000
        716.31   1.793     31
        714.11   1.787     39
        709.47   1.776     41
        707.28   1.770     32
        702.51   1.758     32
        609.74   1.526     39
        603.15   1.510     52
        596.56   1.493     47
        589.97   1.477     35
        587.52   1.471     35
        586.18   1.467     32
        582.89   1.459     31
        581.30   1.455     34
        579.96   1.452     35
        538.45   1.348     30
        495.12   1.239     36
        490.48   1.228     48
        486.08   1.217     43
        482.91   1.209     57
        481.57   1.205     40
        479.13   1.199     94
        476.93   1.194     69
        474.73   1.188     47
        472.90   1.184     88
        470.46   1.178     52
        466.92   1.169     65
        465.82   1.166     31
        361.82   0.906    407
        360.23   0.902    448
        357.06   0.894    471
        354.98   0.889    467
        353.39   0.885    754
        350.46   0.877    556
        347.17   0.869    550
    

in CDCl3

  • ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) <sup>1</sup>H NMR

liquid film

  • ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) <sup>1</sup>H NMR

ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) 1H NMR Atlas of Related Products

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