(E)-3-Hepten-2-one(5609-09-6) 1H NMR
Product Name(E)-3-Hepten-2-one
CAS5609-09-6
Molecular FormulaC7H12O
Molecular Weight112.17
InChIInChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey JHHZQADGLDKIPM-AATRIKPKSA-N
SmilesCC(=O)/C=C/CCC
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MassMS-IW-6975 trans-3-hepten-2-one C7H12O (Mass of molecular ion: 112)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 4.1 26.0 1.2 27.0 11.1 28.0 2.4 29.0 7.7 38.0 1.3 39.0 12.3 40.0 2.6 41.0 34.8 42.0 5.6 43.0 69.8 44.0 1.8 50.0 1.0 51.0 1.6 53.0 4.1 54.0 1.0 55.0 100.0 56.0 4.0 57.0 1.2 58.0 2.7 59.0 1.1 65.0 1.0 67.0 2.4 68.0 2.6 69.0 13.9 70.0 1.4 71.0 6.3 79.0 1.8 81.0 1.0 83.0 2.7 94.0 1.6 97.0 85.2 98.0 6.0 112.0 33.1 113.0 3.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H12 O 0.05 ml : 0.5 ml CDCl3 trans-3-hepten-2-one 
Assign. Shift(ppm)
A 6.817 B 6.079 C 2.249 D 2.22 E 1.513 F 0.951
Hz ppm Int.2739.87 6.856 53 2733.03 6.839 102 2726.07 6.822 55 2723.88 6.816 58 2717.04 6.799 113 2710.08 6.782 57 2438.48 6.102 77 2437.01 6.098 137 2435.42 6.094 72 2422.61 6.062 70 2421.02 6.058 123 2419.56 6.055 65 899.05 2.250 1000 895.26 2.241 85 889.65 2.227 146 888.18 2.223 145 885.74 2.217 31 882.08 2.208 135 881.10 2.205 128 880.62 2.204 126 875.12 2.190 91 873.66 2.187 71 615.84 1.541 115 608.40 1.523 196 600.95 1.504 193 593.63 1.486 114 586.30 1.468 31 387.33 0.970 347 384.77 0.963 33 380.00 0.951 593 372.56 0.933 296
in CDCl3
liquid film
