N,N-DIMETHYLAMINOMETHYLENEMALONIC ACID DIMETHYL ESTER(18856-69-4) MS

Product NameN,N-DIMETHYLAMINOMETHYLENEMALONIC ACID DIMETHYL ESTER

CAS 18856-69-4

Molecular FormulaC8H13NO4

Molecular Weight187.19

InChIInChI=1S/C8H13NO4/c1-9(2)5-6(7(10)12-3)8(11)13-4/h5H,1-4H3

InChIKey XGBHOLSNBZBTQK-UHFFFAOYSA-N

SmilesC(OC)(=O)/C(=C\N(C)C)/C(OC)=O

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Mass

MS-IW-3621          
dimethyl ((dimethylamino)methylene)malonate
C8H13NO4            (Mass of molecular ion:    187)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      15.0       8.2
      18.0       1.0
      27.0       2.0
      28.0       4.1
      29.0       1.4
      39.0       1.3
      41.0       8.1
      42.0      33.7
      43.0      23.7
      44.0       7.5
      45.0      20.8
      52.0       1.2
      53.0       7.4
      54.0       1.5
      55.0       6.0
      59.0       6.5
      67.0       2.7
      68.0      14.1
      69.0      19.6
      70.0       3.6
      72.0       7.0
      81.0       1.7
      82.0       3.9
      83.0       5.2
      84.0       1.4
      85.0       2.1
      87.0       2.5
      88.0      14.2
      95.0       1.7
      96.0       7.6
      97.0      24.1
      98.0      11.5
      99.0       1.5
     100.0       1.3
     112.0       3.0
     113.0       5.3
     114.0       1.7
     124.0      89.9
     125.0      17.3
     126.0       6.6
     127.0       1.7
     128.0      14.8
     129.0       1.3
     140.0       6.8
     142.0       2.6
     155.0      41.9
     156.0     100.0
     157.0       8.5
     187.0      45.5
     188.0       4.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₃ N O₄	0.047 g : 0.5 ml CDCl₃
dimethyl ((dimethylamino)methylene)malonate

    Assign.     Shift(ppm)

      A             7.557
      B     *1      3.774
      C     *1      3.703
      D             3.01

     Hz     ppm     Int.

   3020.14   7.557   1000
   1508.42   3.775    574
   1480.10   3.704    571
   1203.13   3.011    311

in CDCl3

KBr disc

nujol mull

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