4-HYDROXY-3-METHYL-2-BUTANONE(3393-64-4) MS
Product Name4-HYDROXY-3-METHYL-2-BUTANONE
CAS3393-64-4
Molecular FormulaC5H10O2
Molecular Weight102.13
InChIInChI=1S/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H3
InChIKey VVSRECWZBBJOTG-UHFFFAOYSA-N
SmilesCC(=O)C(C)CO
-
MassMS-NW-5480 4-hydroxy-3-methyl-2-butanone C5H10O2 (Mass of molecular ion: 102)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 1.3 15.0 8.5 18.0 2.2 26.0 2.1 27.0 8.3 28.0 2.7 29.0 9.0 30.0 3.7 31.0 26.9 38.0 1.1 39.0 6.8 40.0 2.6 41.0 23.3 42.0 43.6 43.0 100.0 44.0 3.0 45.0 2.8 53.0 1.0 55.0 2.9 56.0 1.3 57.0 12.2 58.0 1.2 59.0 5.4 61.0 42.7 62.0 1.2 69.0 6.8 71.0 4.0 72.0 7.4 73.0 2.7 84.0 9.1 85.0 2.3 87.0 2.0 102.0 1.3
90 MHz in CDCl3
-
1H NMR 89.56 MHz C5 H10 O2 0.04 ml : 0.5 ml CDCl3 4-hydroxy-3-methyl-2-butanone 
Assign. Shift(ppm)
A *1 3.75 B *1 3.68 C 2.69 D 2.7 E 2.206 F 1.134 J(E,C)=0.25HZ. J(A,B)=-11.1HZ. J(A,C)=6.8HZ. J(B,C)=4.9HZ. J(C,F)=7.3HZ.
Hz ppm Int.336.06 3.753 143 333.25 3.721 166 329.25 3.677 183 328.31 3.666 212 322.19 3.598 22 255.75 2.856 25 250.75 2.800 22 248.50 2.775 36 243.56 2.720 73 241.31 2.695 89 236.69 2.643 34 197.69 2.208 1000 197.31 2.204 920 105.00 1.173 541 97.75 1.092 469
in CDCl3
liquid film
