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4-ETHYL-1-OCTYN-3-OL(5877-42-9) IR1
Product Name4-ETHYL-1-OCTYN-3-OL
CAS5877-42-9
Molecular FormulaC10H18O
Molecular Weight154.25
InChIInChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3
InChIKey CUUQUEAUUPYEKK-UHFFFAOYSA-N
SmilesC#CC(O)C(CC)CCCC
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Assign. Shift(ppm)
A *1 4.417 B *1 4.414 C *2 2.445 D *2 2.444 E 2.24 F 1.59 G 1.53 to 1.350 J 1.32 K *3 0.94 L *3 0.93 M 0.91 OPTICAL ISOMERSpectral Code: 1H NMR : 400 MHz in CDCl3
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ppm Int. Assign.
84.26 592 1 73.56 562 2 64.74 507 3 64.68 468 3 45.64 1000 4 29.53 498 5 29.46 473 5 29.11 473 6 28.78 408 6 23.09 627 7 22.53 413 8 22.21 413 8 14.09 587 9 11.65 383 10 11.50 378 10 Mixture of diastereomers.Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : liquid film