1.0 2016-05-19 02:14:48 UTC 2026-04-16 21:12:20 UTC 3-METHYL-2-BUTENAL SmallMolecule 3-METHYL-2-BUTENAL belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C5H8O and an average molecular weight of 84.12 g/mol. Industrially, it is utilized as a fragrance, as well as a flavouring and nutrient. The compound is recorded in six different sources. It is found in household cleaning and consumer products, specifically bleaching agents and cigar cigarettes, and is present in drinking water and water supply systems. It is also detected in indoor air, dust, and atmospheric transport, as well as in auxiliary devices within electrical and electronic equipment. Additionally, it is associated with food, cookware, and food processing, specifically within fermentation processes for beer. Recorded routes of exposure include inhalation and oral ingestion. Regarding plastics, 3-METHYL-2-BUTENAL has been detected in polyethylene terephthalate, although it was not detected in low-density polyethylene. 2-Butenal, 3-methyl- 3-Methylbut-2-enal C5H8O 84.1164 84.057514878 3-methylbut-2-enal prenal 107-86-8 CC(C)=CC=O InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 SEPQTYODOKLVSB-UHFFFAOYSA-N Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enals Hydrocarbon derivatives Organic oxides Short-chain aldehydes Aldehyde Aliphatic acyclic compound Enal Hydrocarbon derivative Organic oxide Short-chain aldehyde Aliphatic acyclic compounds a small molecule enal Detected and Not Quantified logp 0.97 ALOGPS logs -0.12 ALOGPS solubility 6.36e+01 g/l ALOGPS logp 1 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 3-methylbut-2-enal ChemAxon average_mass 84.1164 ChemAxon mono_mass 84.057514878 ChemAxon smiles CC(C)=CC=O ChemAxon formula C5H8O ChemAxon inchi InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 ChemAxon inchikey SEPQTYODOKLVSB-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 26.32 ChemAxon polarizability 9.51 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722603ec48> 61020 54980