AMYL FORMATE(638-49-3) ¹³C NMR

Product NameAMYL FORMATE

CAS 638-49-3

Molecular FormulaC6H12O2

Molecular Weight116.16

InChIInChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3

InChIKey DIQMPQMYFZXDAX-UHFFFAOYSA-N

SmilesC(OCCCCC)=O

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Mass

MS-NW-1034          
pentyl formate
C6H12O2             (Mass of molecular ion:    116)

   Source Temperature: 250 °C
   Sample Temperature: 130 °C
   Reservoir, 75 eV

      15.0       1.4
      18.0       2.8
      26.0       1.6
      27.0      17.7
      28.0       6.9
      29.0      26.4
      31.0      31.9
      32.0       1.2
      39.0      11.0
      40.0       2.2
      41.0      39.7
      42.0     100.0
      43.0      19.3
      44.0       2.1
      45.0       3.9
      47.0       8.2
      50.0       1.0
      51.0       1.2
      53.0       1.7
      54.0       1.3
      55.0      69.3
      56.0       5.6
      57.0       6.6
      59.0       2.2
      69.0       4.2
      70.0      70.3
      71.0       4.2
      73.0       3.3
      78.0       4.3
      87.0       5.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₂	9.7 mol% in CDCl₃
pentyl formate

    Assign.     Shift(ppm)

      A             0.91
      B          1.55 to 1.14
      C             1.67
      D             4.16
      E             8.05

     Hz     ppm     Int.

    721.19   8.053    747
    720.69   8.048    543
    379.69   4.240    272
    378.94   4.232    309
    376.31   4.202     45
    373.19   4.167    712
    372.44   4.159    678
    366.69   4.095    408
    365.88   4.086    381
    162.81   1.818     33
    159.44   1.781     50
    158.94   1.775     49
    156.31   1.746    138
    154.38   1.724    102
    154.06   1.721    103
    149.50   1.670    239
    145.19   1.622    119
    143.25   1.600    221
    139.19   1.555    109
    137.19   1.532    124
    135.94   1.518    115
    133.88   1.495    108
    132.88   1.484     95
    129.94   1.451    164
    126.19   1.409    554
    124.94   1.396    339
    124.38   1.389    356
    123.25   1.377    544
    121.81   1.361    385
    120.75   1.349    433
    119.19   1.331    509
    118.25   1.321    474
    115.69   1.292    294
    115.00   1.285    298
    113.19   1.264    167
    112.13   1.253    253
    107.06   1.196     53
    106.38   1.188     52
    105.44   1.178     44
    104.63   1.169     49
    103.31   1.154     34
    102.94   1.150     35
    101.69   1.136     39
    101.13   1.130     43
    100.00   1.117     37
     98.81   1.104     32
     97.94   1.094     33
     97.44   1.088     31
     95.94   1.072     31
     94.38   1.054     33
     93.50   1.044     34
     91.44   1.021     61
     88.13   0.985    346
     87.50   0.977    331
     81.81   0.914   1000
     78.94   0.882    204
     75.81   0.847    242
     74.44   0.832    159
     72.94   0.815     80
     71.88   0.803     76

in CDCl3