2861-28-1

3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1) IR1

Product Name3,4-(METHYLENEDIOXY)PHENYLACETIC ACID

CAS 2861-28-1

Molecular FormulaC9H8O4

Molecular Weight180.16

InChIInChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)

InChIKey ODVLMCWNGKLROU-UHFFFAOYSA-N

SmilesO1C2=CC=C(CC(O)=O)C=C2OC1

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3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1) IR1
Mass

MS-IW-2681          
(1,3-benzodioxol-5-yl)acetic acid
C9H8O4              (Mass of molecular ion:    180)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      18.0       4.1
      27.0       1.1
      38.0       1.4
      39.0       3.0
      44.0       1.0
      45.0       1.2
      50.0       4.2
      51.0      13.9
      52.0       1.6
      53.0       1.9
      63.0       1.4
      65.0       1.7
      67.0       3.2
      74.0       1.1
      75.0       1.2
      76.0       1.9
      77.0      20.1
      78.0       2.9
      79.0       3.7
     105.0       7.9
     106.0       1.3
     134.0       1.0
     135.0     100.0
     136.0       9.0
     179.0       1.5
     180.0      38.1
     181.0       3.9

400 MHz in CDCl3

3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1) IR1

¹H NMR	399.65 MHz
C₉ H₈ O₄	0.040 g : 0.5 ml CDCl₃
(1,3-benzodioxol-5-yl)acetic acid

    Assign.     Shift(ppm)

      A            11.
      B             6.771
      C             6.759
      D             6.712
      E             5.938
      F             3.552

     Hz     ppm     Int.

   2707.38   6.775    187
   2705.55   6.770    288
   2697.31   6.750    285
   2685.95   6.721    142
   2684.30   6.717    125
   2678.08   6.702     63
   2676.43   6.697     59
   2373.11   5.938   1000
   1419.54   3.552    409

in CDCl3