Heptane(142-82-5) MS
Molecular FormulaC7H16
Molecular Weight100.2
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKey IMNFDUFMRHMDMM-UHFFFAOYSA-N
SmilesCCCCCCC
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MassMS2015-05274CW heptane C7H16 (Mass of molecular ion: 100)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
27.0 12.0 29.0 20.7 39.0 10.2 40.0 1.8 41.0 45.2 42.0 19.1 43.0 100.0 44.0 3.2 53.0 1.8 55.0 12.3 56.0 32.0 57.0 58.1 58.0 2.5 69.0 1.1 70.0 29.4 71.0 71.8 72.0 3.9 85.0 3.5 100.0 24.7 101.0 1.9
in CDCl3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H16 0.04 ml : 0.5 ml CDCl3 heptane 
Assign. Shift(ppm)
A 1.30 B 1.27 C 0.88 J(A,C) = 7.0 HZ.
Hz ppm Int.126.06 1.408 51 124.38 1.389 33 123.00 1.374 38 122.50 1.368 40 113.13 1.264 1000 103.44 1.155 30 102.19 1.142 28 101.81 1.137 28 101.31 1.132 30 100.19 1.119 37 98.69 1.102 24 97.75 1.092 22 92.00 1.028 31 90.63 1.012 22 84.38 0.943 153 79.13 0.884 536 73.00 0.816 109
in CDCl3
liquid film
4880 A,100M,liquid
