3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1) MS
Product Name3,4-(METHYLENEDIOXY)PHENYLACETIC ACID
CAS2861-28-1
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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MassMS-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
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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
KBr disc
nujol mull
