4-CYCLOHEXYLBUTYRIC ACID(4441-63-8) IR1

Product Name4-CYCLOHEXYLBUTYRIC ACID

CAS 4441-63-8

Molecular FormulaC10H18O2

Molecular Weight170.25

InChIInChI=1S/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)

InChIKey UVZMNGNFERVGRC-UHFFFAOYSA-N

SmilesC1(CCCC(O)=O)CCCCC1

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Mass

MS-IW-1091          
cyclohexanebutyric acid
C10H18O2            (Mass of molecular ion:    170)

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

      18.0       5.1
      27.0       5.9
      28.0       1.5
      29.0       7.1
      39.0       8.8
      40.0       1.5
      41.0      35.6
      42.0       4.6
      43.0       8.4
      45.0       3.7
      53.0       4.6
      54.0       8.0
      55.0     100.0
      56.0       7.7
      57.0       3.0
      59.0       1.1
      60.0      88.5
      61.0       6.4
      65.0       1.4
      66.0       1.2
      67.0      23.2
      68.0       7.9
      69.0      50.3
      70.0       5.0
      71.0       2.4
      73.0      27.4
      74.0       3.3
      77.0       1.5
      78.0       2.2
      79.0       7.6
      80.0       3.1
      81.0      18.0
      82.0      15.4
      83.0      67.3
      84.0       8.8
      85.0       1.4
      87.0      12.5
      88.0      39.0
      89.0       4.8
      91.0       2.4
      92.0       9.6
      93.0       4.8
      94.0       2.8
      95.0       4.6
      96.0       4.6
      97.0      14.0
      98.0       1.8
     105.0       1.8
     106.0       1.4
     107.0       1.0
     108.0      43.1
     109.0       7.7
     110.0      10.1
     111.0      49.2
     112.0       4.4
     119.0       5.1
     121.0       1.1
     123.0       2.6
     124.0       1.7
     127.0      93.2
     128.0       7.5
     133.0       1.3
     134.0      57.8
     135.0       8.3
     151.0       1.3
     152.0       3.9
     170.0       2.6
     171.0       1.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₈ O₂	0.037 g : 0.5 ml CDCl₃
cyclohexanebutyric acid

    Assign.     Shift(ppm)

      A            11.0
      B             2.319
      C          1.75 to 1.60
      D          1.30 to 1.10
      E             0.90

     Hz     ppm     Int.

    987.38  11.025     78
    216.36   2.416    241
    215.63   2.408    236
    208.96   2.334    708
    205.00   2.289    131
    204.42   2.283    130
    201.49   2.250    527
    197.17   2.202     61
    148.17   1.655   1000
    114.48   1.279    535
    106.13   1.186    731
    101.00   1.128    537

in CDCl3