N-HEPTYLBENZENE(1078-71-3) Raman
Product NameN-HEPTYLBENZENE
CAS1078-71-3
Molecular FormulaC13H20
Molecular Weight176.3
InChIInChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKey LBNXAWYDQUGHGX-UHFFFAOYSA-N
SmilesC1(CCCCCCC)=CC=CC=C1
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MassMS-NW-2713 heptylbenzene C13H20 (Mass of molecular ion: 176)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 4.1 28.0 1.8 29.0 5.0 39.0 3.9 41.0 7.9 42.0 1.1 43.0 21.6 51.0 2.1 55.0 2.9 56.0 1.6 57.0 2.6 63.0 1.0 65.0 6.1 77.0 3.6 78.0 5.5 79.0 2.9 85.0 1.3 91.0 90.0 92.0 100.0 93.0 8.1 103.0 1.8 104.0 3.3 105.0 10.5 106.0 1.8 117.0 1.2 119.0 2.2 133.0 5.2 134.0 1.3 176.0 26.6 177.0 3.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C13 H20 0.04 ml : 0.5 ml CDCl3 heptylbenzene 
Assign. Shift(ppm)
A 7.39 to 7.02 B 2.59 C 1.60 D 1.48 to 1.05 E 0.88
Hz ppm Int.657.94 7.347 65 655.63 7.321 39 654.63 7.310 43 652.69 7.288 64 649.94 7.258 174 647.75 7.233 146 645.50 7.208 1000 644.00 7.191 959 641.75 7.166 214 640.50 7.152 160 639.94 7.146 139 638.06 7.125 110 637.44 7.118 84 636.69 7.110 105 631.25 7.049 34 239.75 2.677 111 236.25 2.638 33 233.06 2.603 218 225.00 2.513 210 142.75 1.594 92 116.19 1.298 728 83.81 0.936 154 78.44 0.876 523 72.25 0.807 108
in CDCl3
liquid film
4880 A,200 M,liquid
