3,4-Hexanedione(4437-51-8) MS
Product Name3,4-Hexanedione
CAS4437-51-8
Molecular FormulaC6H10O2
Molecular Weight114.14
InChIInChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
InChIKey KVFQMAZOBTXCAZ-UHFFFAOYSA-N
SmilesCCC(=O)C(=O)CC
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MassMS-NW-4263 bipropionyl C6H10O2 (Mass of molecular ion: 114)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.4 26.0 2.9 27.0 15.5 28.0 4.9 29.0 75.0 30.0 2.1 39.0 1.1 41.0 2.3 42.0 1.2 43.0 1.7 55.0 1.4 56.0 1.2 57.0 100.0 58.0 4.3 69.0 1.8 114.0 9.7 153.0 3.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H10 O2 0.04 ml : 0.5 ml CDCl3 bipropionyl 
Assign. Shift(ppm)
A 2.777 B 1.095
Hz ppm Int.260.44 2.908 124 259.94 2.903 120 252.81 2.823 453 246.06 2.748 302 245.50 2.742 521 238.69 2.666 173 238.25 2.661 165 104.69 1.169 510 103.38 1.155 59 102.50 1.145 28 97.63 1.091 1000 95.38 1.065 35 90.25 1.008 406
in CDCl3
CCl4 solution
liquid film
