1,4-PENTADIENE(591-93-5) Raman
Product Name1,4-PENTADIENE
CAS591-93-5
Molecular FormulaC5H8
Molecular Weight68.12
InChIInChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2
InChIKey QYZLKGVUSQXAMU-UHFFFAOYSA-N
SmilesC=CCC=C
parameter in CDCl3
-
1H NMR 300 MHz C5 H8 50 vol% in CCl4 1,4-pentadiene 
Parameter ppm Hz
D(A) 4.920 D(B) 4.950 D(C) 5.710 D(D) 2.723 J(A,A') 0.0 J(A,B) 2.20 J(A,B') 0.0 J(A,C) 10.3 J(A,C') 0.0 J(A,D) -1.50 J(A',B) 0.0 J(A',B') 2.20 J(A',C) 0.0 J(A',C') 10.3 J(A',D) -1.50 J(B,B') 0.0 J(B,C) 16.9 J(B,C') 0.0 J(B,D) -1.30 J(B',C) 0.0 J(B',C') 16.9 J(B',D) -1.30 J(C,C') 0.0 J(C,D) 6.30 J(C',D) 6.30 KOSTER,D.F. & DANTI,A. J.PHYS.CHEM. 69, 486 (1965)
Hz ppm Int.1733.30 5.778 289 1727.00 5.757 583 1722.99 5.743 320 1720.72 5.736 313 1716.65 5.722 838 1710.18 5.701 873 1706.11 5.687 372 1703.84 5.679 356 1699.83 5.666 712 1693.56 5.645 360 1495.59 4.985 377 1494.31 4.981 742 1493.30 4.978 716 1492.13 4.974 879 1490.86 4.970 461 1483.51 4.945 249 1482.02 4.940 485 1480.51 4.935 348 1479.82 4.933 397 1478.60 4.929 425 1477.40 4.925 644 1476.39 4.921 640 1475.25 4.917 805 1473.95 4.913 476 1471.71 4.906 488 1470.23 4.901 310 1469.53 4.898 294 1468.02 4.893 140 883.74 2.946 187 882.23 2.941 394 881.59 2.939 286 880.72 2.936 297 880.05 2.933 395 878.54 2.928 203 873.46 2.912 183 871.95 2.906 385 870.41 2.901 292 869.77 2.899 385 868.26 2.894 197 825.93 2.753 126 824.56 2.749 365 823.17 2.744 517 821.80 2.739 368 819.65 2.732 268 818.26 2.728 719 816.89 2.723 1000 815.50 2.718 699 814.10 2.714 257 811.98 2.707 371 810.59 2.702 499 809.22 2.697 346 807.83 2.693 117
in CDCl3
