crotonaldehyde

Synonyms: "2-butenal", "crotylaldehyde", "crotonal", "(2E)-but-2-enal", "trans-crotonaldehyde", "(E)-crotonaldehyde", "crotonic aldehyde", "(E)-but-2-enal", "trans-2-butenal", "methylpropenal", "propylene aldehyde", "2-butenal, (2E)-", "1-formylpropene", "beta-methylacrolein", "aldehyde crotonique", "2-butenaldehyde", "but-2-enal", "topanel", "topanel CA", "trans-but-2-enal", "E-2-butenal", "beta-methyl acrolein", "trans-2-butenaldehyde".

Source: Crotonaldehyde is used in large amounts in production of organic compounds, such as sorbic acid and n-butanol.

Identifiers:

IUPAC Name: (E)-but-2-enal
CAS Number: 123-73-9
PubChem ID: 447466
InChiKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
Canonical SMILES: CC=CC=O

Structural Properties:

Molecular Formula: C₄H₆O
Molecular Weight: 70.091

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 5

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Grundfest CC, Chang J, Newcombe D. 1982. Acrolein: a potent modulator of lung macrophage arachidonic acid metabolism. Biochim Biophys Acta 713(1):149-159. DOI: 10.1016/0005-2760(82)90177-1. URL: https://www.sciencedirect.com/science/article/pii/0005276082901771Jha AM, Kumar M. 2006. In vivo evaluation of induction of abnormal sperm morphology in mice by an unsaturated aldehyde crotonaldehyde. Mutat Res 603(2):159-163. DOI: 10.1016/j.mrgentox.2005.11.010. URL: https://www.sciencedirect.com/science/article/pii/S1383571805002962?via%3Dihub.