1-Chlorobutane(109-69-3) IR2
Product Name1-Chlorobutane
CAS109-69-3
Molecular FormulaC4H9Cl
Molecular Weight92.57
InChIInChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
InChIKey VFWCMGCRMGJXDK-UHFFFAOYSA-N
SmilesC(Cl)CCC
-
MassMS-NW-0936 1-chlorobutane C4H9Cl (Mass of molecular ion: 92)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.4 26.0 3.7 27.0 26.3 28.0 15.0 29.0 16.7 38.0 1.4 39.0 10.0 40.0 2.2 41.0 57.5 42.0 5.0 43.0 36.6 44.0 1.1 49.0 2.8 50.0 1.2 51.0 1.1 53.0 1.2 55.0 7.5 56.0 100.0 57.0 5.8 62.0 1.3 63.0 4.8 65.0 1.4
parameter neat
-
1H NMR 300 MHz C4 H9 Cl neat 1-chlorobutane 
Parameter ppm Hz
D(A) 0.916 D(B) 1.413 D(C) 1.683 D(D) 3.420 J(A,B) 7.36 J(A,B') 7.36 J(A,C) -0.18 J(A,C') -0.18 J(A,D) 0.0 J(B,B') -12.47 J(B,C) 5.81 J(B,C') 8.83 J(B,D) -0.22 J(B',C) 8.83 J(B',C') 5.81 J(B',D) -0.22 J(C,C') -12.53 J(C,D) 6.71 J(C',D) 6.71 AKSNES,D.W. & STOGARD,J. ACTA CHEM.SCAND. 26, 2552 (1972)
Hz ppm Int.1032.73 3.442 351 1026.06 3.420 713 1019.37 3.398 365 519.32 1.731 59 512.23 1.707 190 510.08 1.700 57 505.47 1.685 233 503.41 1.678 111 498.17 1.661 190 491.38 1.638 83 442.05 1.473 50 436.63 1.455 30 434.79 1.449 140 429.14 1.430 74 427.06 1.424 206 421.79 1.406 81 419.69 1.399 218 414.59 1.382 38 412.65 1.375 134 405.57 1.352 46 281.92 0.940 494 274.62 0.915 1000 267.34 0.891 394
in CDCl3
CCl4 solution
liquid film
