File:1,3-Butadiene_Structural_Formula_V1.svg · Wikimedia Commons · See Wikimedia Commons
1,3-butadiene
Sign in to saveAlso known as alpha,gamma-butadiene, biethylene, bivinyl, butadiene, divinyl, erythrene, vinylethylene, buta-1,3-diene
1,3-Butadiene () is an 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.
OverviewAI-generated
1,3-butadiene, also identified by the IUPAC name buta-1,3-diene, is a chemical compound with the formula C₄H₆. Its canonical SMILES notation is C=CC=C, and it has a molecular mass of 54.047. The substance possesses a density of 0.65 and a refractive index of 1.4292. It has an electric dipole moment of 0, an ionization energy of 9.07, and an xlogp value of 2. The compound has no hydrogen bond donors or acceptors and carries a charge of 0.
Physical properties include a melting point of -108.9 and -164, and a boiling point of 24 and -4.41. The vapor pressure is 2.4, and the flash point is -105. Flammability limits range from a lower limit of 2 to an upper limit of 12. Exposure limits are defined with a time-weighted average of 2.21, a short-term limit of 11.05, and a ceiling limit of 0. The immediately dangerous to life or health concentration is 4420.
Synthesized by Vinony from 33 facts across 4 sources: Wikidata, PubMed, PubChem, Vinony graph. Generated from structured data (not the Wikipedia text) and checked against those facts — may still contain errors.
Chemical data
- Formula
- C4H6
- Molecular weight
- 54.09 g/mol
- IUPAC name
- buta-1,3-diene
- SMILES
- C=CC=C
- InChIKey
- KAKZBPTYRLMSJV-UHFFFAOYSA-N
- XLogP
- 2
- Polar surface area
- 0 Ų
- H-bond donors
- 0
- H-bond acceptors
- 0
- Formal charge
- 0
via PubChem
Drug data · ChEMBL
- Molecule type
- Small molecule
via ChEMBL · EBI
Research
2,696 papers- 1,3-Butadiene.IARC monographs on the evaluation of carcinogenic risks to humans · 1999
- 1,3-Butadiene: II. Genotoxicity profile.Critical reviews in toxicology · 2010
- Evaluating exposure-response relationship in 1,3-butadiene and leukemia studies.International journal of occupational medicine and environmental health · 2024
- 1,3-Butadiene: toxicity and carcinogenicity in laboratory animals and in humans.Reviews of environmental contamination and toxicology · 1992
- 1,3-Butadiene: exposure estimation, hazard characterization, and exposure-response analysis.Journal of toxicology and environmental health. Part B, Critical reviews · 2003
via PubMed
Wikidata facts
- Mass
- 54.047
Show 19 more facts
- Commons category
- Butadiene
- melting point
- -164
- lower flammable limit
- 2
- upper flammable limit
- 12
- canonical SMILES
- C=CC=C
- chemical formula
- C₄H₆
- NIOSH Pocket Guide ID
- 0067
- density
- 0.65
- immediately dangerous to life or health
- 4420
- boiling point
- -4.41
- vapor pressure
- 2.4
- flash point
- -105
- ionization energy
- 9.07
- time-weighted average exposure limit
- 2.21
- ceiling exposure limit
- 0
- short-term exposure limit
- 11.05
- found in taxon
- oryza molida
- refractive index
- 1.4292
- electric dipole moment
- 0
via Wikidata · CC0
~16 min read
Encyclopedic overview
15 sectionsContents
- History
- Production
- Extraction from C<sub>4</sub> hydrocarbons
- From dehydrogenation of ''n''-butane
- From ethanol
- From butenes
- For laboratory use
- Uses
- Structure, conformation, and stability
- Reactions
- Environmental health and safety
- Data sheet
- See also
- References
- External links
1,3-Butadiene () is an 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.
Butadiene undergoes chemical degradation in the atmosphere, but it can nevertheless be found in low levels in the air of urban and suburban areas due to emission by motor vehicles.
Excerpted from Wikipedia’s “1,3-butadiene” article, available under the CC BY-SA 4.0 licence.