Compound: 1,3-BUTADIENE
SMILES: C(C=C)=C
InChIKey: KAKZBPTYRLMSJV-UHFFFAOYSA-N
Synonyms: 1,3-BUTADIENE, Buta-1,3-diene, 106-99-0, Divinyl, Biethylene, Vinylethylene, Bivinyl, Erythrene, Pyrrolylene, Butadieen, Butadien, Buta-1,3-dien, Buta-1,3-dieen, alpha,gamma-Butadiene, Butadiene monomer, NCI-C50602, 1,3-butadien, JSD5FGP5VD, DTXSID3020203, UN 1010, CHEBI:39478, butadiene-1,3, alpha, gamma-butadiene, RefChem:6367, DTXCID10203, 203-450-8, BUTADIENE, Buta-1,3-dien [German], .alpha.,.gamma.-Butadiene, 1,3-BUTADIENE-2,3-D2, MFCD00008659, CH2=CHCH=CH2, 1,3-Butadiene (ca. 15% in Toluene), 1983-06-8, 1,3-Butadiene (ca. 15% in Hexane), 26952-74-9, Butadiene-1,3-uninhibited, CCRIS 99, 1,3 butadiene, Butadieen [Dutch], Butadien [Polish], HSDB 181, Butadiene, 1,3-, 1,3-Butadiene, puriss., >=99.5% (GC), EINECS 203-450-8, Buta-1,3-dieen [Dutch], Polybutadiene, cis, 130983-70-9, UNII-JSD5FGP5VD, 1,3-Butadiene 95%, SCHEMBL250, alpha,<<gamma>>-Butadiene, CH2=CH-CH=CH2, CH22CH1CH2CH2, SCHEMBL18927, SCHEMBL20317, SCHEMBL28524, SCHEMBL139417, SCHEMBL140702, SCHEMBL142407, 1,3-Butadiene, >=99%, 1,3-BUTADIENE [MI], CHEMBL537970, SCHEMBL1614917, SCHEMBL4515236, SCHEMBL6211211, 1,3-BUTADIENE [HSDB], 1,3-BUTADIENE [IARC], SCHEMBL10807167, SCHEMBL10807173, SCHEMBL11820516, 1,3-Butadiene, >=99.6%, 1,3-Butadiene, purum, >=98.0%, AKOS007930655, 25339-57-5, 1,3-Butadiene 100 microg/mL in Methanol, 1,3-Butadiene 200 microg/mL in Methanol, 1,3-Butadiene 1000 microg/mL in Methanol, B0675, B4358, B4359, B4835, NS00007558, 1,3-Butadiene 10000 microg/mL in Methanol, EC 203-450-8, H53746, InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H, Q161503, 1,3-Butadiene (~15per cent by weight in Toluene), 1,3-Butadiene 10 microg/mL in N,N-Dimethylacetamide, 1,3-Butadiene 50 microg/mL in N,N-Dimethylacetamide, 1,3-Butadiene 150 microg/mL in N,N-Dimethylacetamide, 1,3-Butadiene 250 microg/mL in N,N-Dimethylacetamide, 1,3-Butadiene 400 microg/mL in N,N-Dimethylacetamide, 1,3-Butadiene (ca. 13% in Tetrahydrofuran, ca. 2mol/L)
Theoretical properties:
molecular_formula: C4H6
molecular_weight: 54.09 g/mol
exact_mass: 54.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas ... [Note: A liquid below 24 degrees F. Shipped as a liquefied compressed gas]
color: Colorless gas ... [Note: A liquid below 24 degrees F. Shipped as a liquefied compressed gas]
odor: MIldly aromatic odor
boiling_point: 24.1 °F at 760 mmHg (NTP, 1992)
melting_point: -164 °F (NTP, 1992)
density: 0.621 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Insoluble (NTP, 1992)
flash_point: -105 °F (NTP, 1992)
vapor_pressure: 1840 mmHg at 70 °F ; 760 mmHg at 23.9 °F (NTP, 1992)
Descriptions:
pubchem: 1,3-Butadiene can cause cancer according to an independent committee of scientific and health experts. It can cause developmental toxicity, female reproductive toxicity and male reproductive toxicity according to The National Institute for Occupational Safety and Health (NIOSH) and The Environmental Protection Agency (EPA).
chebi: A  butadiene with unsaturation at positions 1 and 3.
chembl: BUTADIENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 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.
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.