Product NameNISTC821078
CAS821-07-8
Molecular FormulaC6H8
Molecular Weight80.13
InChIInChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5+
InChIKey AFVDZBIIBXWASR-AATRIKPKSA-N
SmilesC=C/C=C/C=C
Parameter ppm Hz
D(A) 6.30 D(B) 6.16 D(C) 5.18 D(D) 5.05 J(A,A') 0.25 J(A,B) 10.5 J(A,B') -0.8 J(A,C) 15.2 J(A,C') -0.2 J(A,D) 9.5 J(A,D') -0.2 J(A',B) -0.8 J(A',B') 10.5 J(A',C) -0.2 J(A',C') 15.2 J(A',D) -0.2 J(A',D') 9.5 J(B,B') 16.2 J(B,C) -0.8 J(B,C') 0.7 J(B,D) -0.8 J(B,D') 0.7 J(B',C) 0.7 J(B',C') -0.8 J(B',D) 0.7 J(B',D') -0.8 J(C,C') 0.15 J(C,D) 1.9 J(C,D') 0.0 J(C',D) 0.0 J(C',D') 1.9 J(D,D') 0.15 ALBRIKTSEN,P. & HARRIS,R.K. ACTA CHEM.SCAND. 27, 1875 (1973)
NISTC821078(821-07-8) 1H NMR Atlas of Related Products
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