DL-MANDELIC ACID ISOAMYL ESTER(5421-04-5) IR1
Product NameDL-MANDELIC ACID ISOAMYL ESTER
CAS5421-04-5
Molecular FormulaC13H18O3
Molecular Weight222.28
InChIInChI=1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKey KQQXUARABJGCMS-UHFFFAOYSA-N
SmilesC1(=CC=CC=C1)C(O)C(=O)OCCC(C)C
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Assign. Shift(ppm)
A 7.55 to 7.19 B 5.145 C 4.17 D 3.51 E 1.60 F 1.46 G *1 0.84 J *1 0.82Spectral Code: 1H NMR : 90 MHz in CDCl3
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ppm Int. Assign.
173.76 363 1 138.56 249 2 128.51 1000 3 * 128.36 438 4 126.55 905 5 * 72.98 284 6 64.80 353 7 37.11 348 8 24.93 393 9 22.31 453 10 22.26 458 10Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : liquid film
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Spectral Code: Raman : 4880 A,150M,liquid