3,9-BIS(2-CYANOETHYL)-2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE(3058-04-6) IR2

Product Name3,9-BIS(2-CYANOETHYL)-2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE

CAS 3058-04-6

Molecular FormulaC13H18N2O4

Molecular Weight266.29

InChIInChI=1S/C13H18N2O4/c14-5-1-3-11-16-7-13(8-17-11)9-18-12(19-10-13)4-2-6-15/h11-12H,1-4,7-10H2

InChIKey BNAMIPLIODPZLE-UHFFFAOYSA-N

SmilesC1C2(COC(CCC#N)OC2)COC(CCC#N)O1

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Mass

MS-IW-7560          
3,3'-(2,4,8,10-tetraoxaspiro(5.5)undecane-3,9-diyl)dipropionitrile
C13H18N2O4          (Mass of molecular ion:    266)

   Source Temperature: 170 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       1.3
      18.0       4.7
      26.0       7.2
      27.0      24.0
      28.0      22.9
      29.0      17.3
      30.0       6.4
      31.0      10.5
      37.0       1.7
      38.0       2.8
      39.0      23.9
      40.0      12.7
      41.0      49.2
      42.0      11.9
      43.0      14.4
      44.0       2.0
      45.0       1.1
      50.0       1.2
      51.0       2.6
      52.0       4.6
      53.0      17.8
      54.0      31.0
      55.0      28.2
      56.0      14.6
      57.0       7.3
      65.0       1.3
      66.0       4.3
      67.0       6.1
      68.0       4.8
      69.0      16.7
      70.0      31.4
      71.0      36.4
      72.0       5.4
      77.0       1.6
      78.0       1.0
      79.0       9.5
      80.0       2.4
      81.0       3.4
      82.0      23.1
      83.0      58.3
      84.0      75.1
      85.0      11.4
      86.0       1.7
      87.0       1.2
      94.0       1.4
      95.0       2.6
      96.0       5.6
      97.0       2.5
      98.0      39.1
      99.0     100.0
     100.0      14.4
     101.0       3.5
     106.0       1.2
     107.0       1.0
     108.0       2.2
     109.0       1.1
     110.0       1.7
     111.0       1.0
     112.0       8.1
     113.0       1.9
     114.0       6.6
     115.0      23.2
     116.0       1.9
     124.0       2.6
     125.0       2.2
     126.0       1.5
     128.0       3.7
     129.0       3.9
     134.0       1.2
     135.0       1.4
     136.0       4.7
     137.0       1.0
     138.0       4.4
     152.0      21.3
     153.0       6.5
     154.0       3.1
     166.0       8.8
     167.0       1.8
     182.0       3.7
     212.0      97.0
     213.0      11.1
     214.0       1.4
     225.0       6.2
     226.0       1.2
     265.0       7.5
     266.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₈ N₂ O₄	0.039 g : 0.5 ml CDCl₃
3,3'-(2,4,8,10-tetraoxaspiro(5.5)undecane-3,9-diyl)dipropionitrile

    Assign.     Shift(ppm)

      A             4.606
      B     *1      4.502
      C     *1      3.59
      D     *2      3.570
      E     *2      3.383
      F             2.471
      G             1.964

     Hz     ppm     Int.

   1845.70   4.619    239
   1841.06   4.607    498
   1836.43   4.596    249
   1806.64   4.521    153
   1805.54   4.518    147
   1804.20   4.515    166
   1795.04   4.492    171
   1793.70   4.489    160
   1792.60   4.486    172
   1445.31   3.617    218
   1442.75   3.611    218
   1433.47   3.587    353
   1431.76   3.583    462
   1431.03   3.581    506
   1420.29   3.554    334
   1357.42   3.397    528
   1345.83   3.368    428
    995.61   2.492    440
    988.04   2.473   1000
    980.71   2.454    588
    794.31   1.988    299
    789.67   1.976    319
    786.99   1.970    582
    782.35   1.958    578
    779.54   1.951    294
    774.90   1.939    264

in CDCl3

KBr disc

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