TRIMETHYLENE OXIDE(503-30-0) MS
Product NameTRIMETHYLENE OXIDE
CAS503-30-0
Molecular FormulaC3H6O
Molecular Weight58.08
InChIInChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
InChIKey AHHWIHXENZJRFG-UHFFFAOYSA-N
SmilesO1CCC1
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MassMS-NW-4391 oxetane C3H6O (Mass of molecular ion: 58)
Source Temperature: 230 °C Sample Temperature: 170 °C Reservoir, 75 eV
14.0 1.3 15.0 1.1 17.0 3.8 18.0 16.2 25.0 1.1 26.0 12.5 27.0 20.4 28.0 100.0 29.0 17.9 30.0 4.6 31.0 9.0 38.0 1.0 39.0 1.4 43.0 1.0 57.0 9.4 58.0 45.5 59.0 1.8
90 MHz in CDCl3
parameter neat
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1H NMR 89.56 MHz C3 H6 O 0.02 ml : 0.5 ml CDCl3 oxetane 
Assign. Shift(ppm)
A 4.752 B 2.704
Hz ppm Int.433.56 4.842 428 431.56 4.819 30 425.94 4.756 1000 418.25 4.671 537 257.38 2.874 62 256.75 2.867 63 249.56 2.787 332 241.69 2.699 313 234.38 2.618 161 233.75 2.610 182 226.50 2.530 48 225.94 2.523 45
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1H NMR 300 MHz C3 H6 O neat oxetane Parameter ppm Hz
D(A) 4.62 D(B) 2.62 J(A,A') -6.02 J(A,A'') 0.20 J(A,A''') 0.14 J(A,B) 8.70 J(A,B') 6.60 J(A',A'') 0.14 J(A',A''') 0.20 J(A',B) 6.60 J(A',B') 8.70 J(A'',A''') -6.02 J(A'',B) 8.70 J(A'',B') 6.60 J(A''',B) 6.60 J(A''',B') 8.70 J(B,B') -11.15 LOZAC'H,R. & BRAILLON,B. J.CHIM.PHYS. 67, 340 (1970) LUSTIG,E. ET AL. SPECTROCHIM.ACTA 23A, 133 (1967)
Hz ppm Int.1393.71 4.646 563 1386.07 4.620 1000 1378.41 4.595 592 801.20 2.671 75 793.54 2.645 268 785.90 2.620 337 778.20 2.594 229 770.62 2.569 68
in CDCl3
