Use the spectral data provided to determine the structure of the unknown compoun

Question

Use the spectral data provided to determine the structure of the unknown compound.

The following compound is a volatile liquid (boiling point 81.6oC), that is used as a common organic solvent. The Mass, IR, and 1H NMR spectra, along with 13C NMR data, are given below.

Elemental Analysis:

C 58.51

H 7.37

H NMR Mass Spectrum 30 40 50 00 70 Bo 90 00 110 120 130 40 50 160 170 180 100 200 rnWe Wave Number, cm 1 Infrared Spectrum 000 700 500 1300 1200 1100 1000 g00 4000 3000 2500 2000 I I Wavelength, microns ppm, "C Spectral Data: single 4.9 ppm quartet, 2.0 ppm

Explanation / Answer

Let's start from mass 41

We can calculate the molecular formula by rule of 13

41/13=3 Carbons 3

3 + 2= 5 hydrogens 5

C3H5 or

If we add Nitrogen then C2H3N

IR shows peak at 2250 cm-1 means it has C triple bond B

Peaks at 3000 shows CH streaching

H NMR shows single peak at 2 ppm means it is attached to electron withdraw group but not directly to heteroatom

From C 13 it is clear that only two carbons

So as we know that it is organic solvent with boiling point 81.6

We can say that it is Acetonitrile

CH3CN

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