1,3-Cyclopentanedione(3859-41-4) IR1
Product Name1,3-Cyclopentanedione
CAS3859-41-4
Molecular FormulaC5H6O2
Molecular Weight98.1
InChIInChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
InChIKey LOGSONSNCYTHPS-UHFFFAOYSA-N
SmilesC1(=O)CCC(=O)C1
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MassMS-NW-7251 1,3-cyclopentanedione C5H6O2 (Mass of molecular ion: 98)
Source Temperature: 220 °C Sample Temperature: 190 °C Reservoir, 75 eV
13.0 1.0 14.0 4.6 15.0 2.5 18.0 1.7 25.0 1.6 26.0 10.6 27.0 20.2 28.0 100.0 29.0 4.3 37.0 2.9 38.0 3.1 39.0 6.7 40.0 2.7 41.0 7.0 42.0 88.8 43.0 10.5 44.0 1.4 49.0 1.3 50.0 2.4 51.0 2.0 52.0 1.3 53.0 2.4 54.0 1.0 55.0 16.2 56.0 42.1 57.0 5.8 69.0 13.2 70.0 10.4 71.0 3.0 97.0 7.4 98.0 83.6 99.0 5.1
parameter in DMSO-d6
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1H NMR 300 MHz C5 H6 O2 0.039 g : 0.5 ml DMSO-d6 1,3-cyclopentanedione 
Parameter ppm Hz
D(A) 5.093 D(B) 2.381
Hz ppm Int.1527.90 5.093 500 714.31 2.381 1000
in DMSO-d6
KBr disc
nujol mull
