Enoch, S. J.; Roberts, D. W. Predicting Skin Sensitization Potency for Michael Acceptors in the LLNA Using Quantum Mechanics Calculations. Chem. Res. Toxicol. 2013, 26, 5, 767-774.

Compound

	ID:	26
	Name:	Trans-2-methyl-2-butenal
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

Properties

pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]

Value	Source or prediction
NS	experimental value