Increment system for estimation of chemical shifts of alkane protons
Formula:
Substituent | Increment | Comment |
-alkyl | 0 | |
-C=C- | 0.8 | alkene |
-CC- | 0.9 | alkyne |
-C6H5 | 1.3 | phenyl |
CHO, CO-alkyl | 1.2 | |
-CO-C6H5 | 1.6 | |
-COOH | 0.8 | acid |
-COO-alkyl | 0.7 | ester |
-CN | 1.2 | nitrile |
-NH2, NH-alkyl, N(alkyl)2 | 1.0 | amine |
-NO2 | 3.0 | |
-SH, S-alkyl | 1.3 | |
-OH | 1.7 | phenol |
-O-alkyl | 1.5 | ether |
-O-C6H5 | 2.3 | |
-O-CO-alkyl | 2.7 | |
-O-CO-C6H5 | 2.9 | |
-Cl | 2.0 | |
-Br | 1.9 | |
-I | 1.4 | |
Example: Chloro acetic acid ethyl ester