TEREBIC ACID(79-91-4) MS

Product NameTEREBIC ACID

CAS 79-91-4

Molecular FormulaC7H10O4

Molecular Weight158.15

InChIInChI=1S/C7H10O4/c1-7(2)4(6(9)10)3-5(8)11-7/h4H,3H2,1-2H3,(H,9,10)

InChIKey UZBOWOQARWWIER-UHFFFAOYSA-N

SmilesO1C(=O)CC(C(O)=O)C1(C)C

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TEREBIC ACID(79-91-4) MS
Mass

MS-NW-9372          
2,2-dimethyl-5-oxotetrahydro-3-furoic acid
C7H10O4             (Mass of molecular ion:    158)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       2.1
      18.0       3.0
      26.0       1.8
      27.0       8.8
      28.0       3.2
      29.0       2.9
      31.0       2.8
      39.0       6.2
      40.0       1.2
      41.0      17.4
      42.0       3.2
      43.0     100.0
      44.0       4.6
      45.0       3.8
      53.0       3.2
      54.0       1.3
      55.0      50.8
      56.0      10.4
      57.0       1.5
      59.0      46.7
      60.0       1.8
      67.0       2.0
      68.0       2.2
      69.0      13.1
      70.0       1.1
      71.0       3.9
      72.0      12.6
      73.0       2.8
      81.0       1.3
      82.0       2.4
      96.0       1.2
      97.0       4.4
      99.0       2.7
     100.0      19.1
     101.0       3.8
     114.0      11.2
     115.0      17.1
     116.0       1.0
     125.0       1.9
     141.0       2.2
     143.0      53.8
     144.0       3.7
     158.0       1.3
     159.0       4.6

400 MHz in DMSO-d6

TEREBIC ACID(79-91-4) MS

¹H NMR	399.65 MHz
C₇ H₁₀ O₄	0.037 g : 0.5 ml DMSO-d₆
2,2-dimethyl-5-oxotetrahydro-3-furoic acid

    Assign.     Shift(ppm)

      A            12.9
      B             3.231
      C     *1      2.834
      D     *1      2.725
      E     *2      1.502
      F     *2      1.282

     Hz     ppm     Int.

   5166.57  12.928     41
   1300.30   3.254    129
   1291.69   3.233    281
   1283.26   3.211    156
   1148.27   2.874    119
   1139.84   2.853    104
   1130.69   2.830    214
   1122.26   2.809    200
   1099.37   2.751    213
   1090.76   2.730    203
   1081.78   2.707    109
   1072.99   2.685     99
    600.42   1.503   1000
    512.50   1.283    976

in DMSO-d6