Docosanoic acid(112-85-6) ¹³C NMR

Product NameDocosanoic acid

CAS 112-85-6

Molecular FormulaC22H44O2

Molecular Weight340.58

InChIInChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

InChIKey UKMSUNONTOPOIO-UHFFFAOYSA-N

SmilesC(O)(=O)CCCCCCCCCCCCCCCCCCCCC

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Mass

MS-NW-9589          
docosanoic acid
C22H44O2            (Mass of molecular ion:    340)

   Source Temperature: 220 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      17.0       2.5
      18.0      14.4
      27.0       1.8
      28.0       2.2
      29.0       6.4
      39.0       1.7
      41.0      19.0
      42.0       4.2
      43.0      39.4
      44.0       1.6
      45.0       1.4
      53.0       1.0
      54.0       2.4
      55.0      29.3
      56.0      10.8
      57.0      51.4
      58.0       2.6
      59.0       1.2
      60.0      28.2
      61.0      14.4
      67.0       5.4
      68.0       4.7
      69.0      24.8
      70.0      10.7
      71.0      35.5
      72.0       2.1
      73.0      41.4
      74.0       5.8
      79.0       1.2
      81.0       6.2
      82.0       8.5
      83.0      26.4
      84.0      10.7
      85.0      24.7
      86.0       1.8
      87.0      17.7
      88.0       2.8
      93.0       1.4
      94.0       1.0
      95.0       4.7
      96.0       7.9
      97.0      29.0
      98.0      14.0
      99.0      10.6
     100.0       1.1
     101.0       6.4
     102.0       3.9
     107.0       1.2
     109.0       2.7
     110.0       4.3
     111.0      17.5
     112.0       5.5
     113.0       6.9
     115.0      11.2
     116.0      10.2
     121.0       2.0
     123.0       2.0
     124.0       3.4
     125.0      10.4
     126.0       3.3
     127.0       4.8
     129.0      38.4
     130.0       6.7
     135.0       1.8
     137.0       1.2
     138.0       2.6
     139.0       5.8
     140.0       2.5
     141.0       3.6
     143.0      10.0
     144.0       3.2
     149.0       1.5
     152.0       1.8
     153.0       3.7
     154.0       2.2
     155.0       2.5
     157.0       7.6
     158.0       3.6
     166.0       1.4
     167.0       2.5
     168.0       1.6
     169.0       1.9
     171.0      12.2
     172.0       5.7
     180.0       1.1
     181.0       1.9
     182.0       1.3
     183.0       1.4
     185.0      22.7
     186.0       5.0
     195.0       1.3
     196.0       1.3
     197.0       1.1
     199.0       9.9
     200.0       2.6
     209.0       1.0
     210.0       1.3
     213.0       8.1
     214.0       2.4
     224.0       1.1
     227.0      10.1
     228.0       3.2
     241.0      18.5
     242.0       3.8
     252.0       1.1
     255.0       8.4
     256.0       2.2
     266.0       1.0
     269.0       6.7
     270.0       1.6
     278.0       1.9
     280.0       1.1
     283.0       6.1
     284.0       7.2
     285.0       1.4
     294.0       2.0
     297.0      14.2
     298.0       3.2
     311.0       2.7
     312.0      19.7
     313.0       4.4
     340.0     100.0
     341.0      25.1
     342.0       3.4
     368.0       1.0