buta-1,3-diene (CHEBI:39478)

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ChEBI Name	buta-1,3-diene

ChEBI ID	CHEBI:39478

Definition	A butadiene with unsaturation at positions 1 and 3.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

Wikipedia	License
1,3-Butadiene ( ) is the organic compound with the formula CH2=CH-CH=CH2. It is a colorless gas that is easily condensed to a liquid. It is important industrially as a precursor to synthetic rubber. The molecule can be viewed as the union of two vinyl groups. It is the simplest conjugated diene. Although butadiene breaks down quickly in the atmosphere, it is nevertheless found in ambient air in urban and suburban areas as a consequence of its constant emission from motor vehicles. The name butadiene can also refer to the isomer, 1,2-butadiene, which is a cumulated diene with structure H2C=C=CH−CH3. This allene has no industrial significance.
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Formula

C4H6

Net Charge

Average Mass

54.09044

Monoisotopic Mass

54.04695

InChI

InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

InChIKey

KAKZBPTYRLMSJV-UHFFFAOYSA-N

SMILES

C=CC=C

Roles Classification
Biological Role(s):	carcinogenic agent A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities. mutagen An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution.

ChEBI Ontology
Outgoing	buta-1,3-diene (CHEBI:39478) has role carcinogenic agent (CHEBI:50903) buta-1,3-diene (CHEBI:39478) has role mutagen (CHEBI:25435) buta-1,3-diene (CHEBI:39478) is a butadiene (CHEBI:39479)

Incoming	1,4-diamino-2,3-dicyano-1,4-bis(phenylthio)butadiene (CHEBI:75389) has parent hydride buta-1,3-diene (CHEBI:39478) 4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene (CHEBI:48695) has parent hydride buta-1,3-diene (CHEBI:39478) chloroprene (CHEBI:39481) has parent hydride buta-1,3-diene (CHEBI:39478)

IUPAC Name

buta-1,3-diene

Citations

Last Modified

28 July 2014