4'-tert-Butyl[1,1'-biphenyl]-4-carboxylic acid(5748-42-5) IR1

Product Name4'-tert-Butyl[1,1'-biphenyl]-4-carboxylic acid

CAS 5748-42-5

Molecular FormulaC17H18O2

Molecular Weight254.32

InChIInChI=1S/C17H18O2/c1-17(2,3)15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(18)19/h4-11H,1-3H3,(H,18,19)

InChIKey HZIOPONJCVOCFE-UHFFFAOYSA-N

SmilesC1(C2=CC=C(C(C)(C)C)C=C2)=CC=C(C(O)=O)C=C1

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Mass

MS-KW-0266          
4'-tert-butyl-4-biphenylcarboxylic acid
C17H18O2            (Mass of molecular ion:    254)

   Source Temperature: 190 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       2.2
      29.0       1.2
      39.0       2.3
      41.0      10.3
      51.0       1.3
      57.0       1.8
      63.0       1.3
      75.0       1.1
      76.0       3.3
      77.0       3.3
      82.0       4.1
      82.5       3.1
      83.0       4.3
      83.5       1.3
      88.0       1.1
      89.0       2.1
      91.0       1.3
      97.0      15.2
      97.5       2.5
     103.0       1.3
     111.0       4.8
     115.0       2.2
     119.5       3.0
     127.0       1.2
     128.0       1.0
     139.0       1.0
     151.0       2.5
     152.0       6.7
     153.0       3.6
     154.0       1.6
     155.0       6.4
     165.0       6.5
     166.0       2.8
     167.0       5.2
     176.0       1.5
     177.0       1.4
     178.0       6.8
     179.0       3.1
     180.0       1.3
     181.0       2.3
     193.0       1.2
     194.0       1.6
     195.0       1.0
     199.0       1.1
     211.0      13.8
     212.0       2.2
     238.0       1.0
     239.0     100.0
     240.0      17.8
     241.0       1.9
     254.0      30.4
     255.0       5.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₇H₁₈O₂	0.038 g : 0.5 ml DMSO-d₆
4'-tert-butyl-4-biphenylcarboxylic acid

    Assign.     Shift(ppm)

     A          13.0
     B           8.040
     C           7.780
     D           7.655
     E           7.501
     F           1.313

     Hz     ppm     Int.

   3219.19   8.053    863
   3212.41   8.036    397
   3210.58   8.031   1000
   3114.23   7.790    983
   3105.62   7.769    799
   3064.95   7.667    761
   3056.34   7.645    965
   3002.49   7.511    974
   2993.88   7.489    734

in DMSO-d6