3,3-Dimethyl-1-butene(558-37-2) MS
Product Name3,3-Dimethyl-1-butene
CAS558-37-2
Molecular FormulaC6H12
Molecular Weight84.16
InChIInChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
InChIKey PKXHXOTZMFCXSH-UHFFFAOYSA-N
SmilesC=CC(C)(C)C
-
MassMS-NW-3189 3,3-dimethyl-1-butene C6H12 (Mass of molecular ion: 84)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.1 26.0 1.0 27.0 9.8 29.0 6.5 38.0 1.5 39.0 14.0 40.0 2.4 41.0 83.5 42.0 5.8 43.0 3.7 50.0 1.4 51.0 2.3 53.0 6.2 54.0 1.1 55.0 6.9 56.0 7.3 57.0 7.6 67.0 3.6 69.0 100.0 70.0 6.1 84.0 22.6 85.0 1.5
90 MHz in CDCl3
-
1H NMR 89.56 MHz C6 H12 0.05 ml : 0.5 ml CDCl3 3,3-dimethyl-1-butene 
Assign. Shift(ppm)
A 5.834 B 4.926 C 4.820 D 1.011 J(A,B)=17.5HZ. J(A,C)=10.4HZ. J(B,C)=1.7HZ.
Hz ppm Int.538.81 6.017 32 528.38 5.900 37 521.31 5.821 47 510.88 5.705 58 448.69 5.010 27 447.00 4.992 43 437.88 4.890 56 436.19 4.871 38 431.13 4.814 22 429.50 4.796 25 427.44 4.773 43 425.81 4.755 36 90.56 1.012 1000
in CDCl3
liquid film
