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Details

Stereochemistry ACHIRAL
Molecular Formula C4H6
Molecular Weight 54.0906
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,3-BUTADIENE

SMILES

C=CC=C

InChI

InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

HIDE SMILES / InChI

Molecular Formula C4H6
Molecular Weight 54.0906
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Thermodynamic and kinetic issues in the formation and oxidation of aromatic species.
2001
Point mutations induced by 1,2-epoxy-3-butene N1 deoxyinosine adducts.
2001
Reactive metabolites of 1,3-butadiene: DNA and hemoglobin adduct formation and potential roles in carcinogenicity.
2001
Chromosome damage from biological reactive intermediates of benzene and 1,3-butadiene in leukemia.
2001
Combustion of gasolines in premixed laminar flames European certified and California phase 2 reformulated gasoline.
2001 Aug
Effect of 4-vinylcyclohexene on micronucleus formation in the bone marrow of rats and mice.
2001 Aug
Hydroxymethylvinyl ketone: a reactive Michael acceptor formed by the oxidation of 3-butene-1,2-diol by cDNA-expressed human cytochrome P450s and mouse, rat, and human liver microsomes.
2001 Dec
A very short synthesis of steroids from 1,3-butadiene and benzocyclobutenes.
2001 Jan 12
Diels-Alder reaction of 1,3-butadiene derivatives with 1-methyl-2(1H)-quinolones having an electron-withdrawing group at the 4-position.
2001 Jul
Synthesis of derivatives of C-nucleoside analogues using 'push-pull' functionalized monosaccharides.
2001 Jul 12
Evaluation of hepatic cytochrome P4502E1 in the species-dependent bioactivation of 4-vinylcyclohexene.
2001 Jul 13
Characterization of volatile organic compounds in smoke at municipal structural fires.
2001 Jul 20
Ultrafast dynamics of cyclohexene and cyclohexene-d10 excited at 200 nm.
2001 Jul 25
Transition states and mechanisms of the hetero-Diels-Alder reactions of hyponitrous acid, nitrosoalkanes, nitrosoarenes, and nitrosocarbonyl compounds.
2001 Jul 27
Urinary metabolites and haemoglobin adducts as biomarkers of exposure to 1,3-butadiene: a basis for 1,3-butadiene cancer risk assessment.
2001 Jun 1
Hemoglobin adducts as biomarkers of 1,3-butadiene in occupationally low exposed Italian workers and a few diesel-exposed miners.
2001 Jun 1
Advances in the mass spectrometry of hemoglobin adducts: global analysis of the covalent binding of butadiene monoxide.
2001 Jun 1
Dose-response implications of the University of Alabama study of lymphohematopoietic cancer among workers exposed to 1,3-butadiene and styrene in the synthetic rubber industry.
2001 Jun 1
Future research needs for the health assessment of 1,3-butadiene.
2001 Jun 1
Comparative toxicity of dithiocarbamates and butadiene metabolites in human lymphoid and bone marrow cells.
2001 Jun 1
Insights into the toxicokinetics and toxicodynamics of 1,3-butadiene.
2001 Jun 1
The influence of co-exposure to dimethyldithiocarbamate on butadiene metabolism.
2001 Jun 1
Application of process chemistry and SAR modelling to the evaluation of health findings of lower olefins.
2001 Jun 1
A mortality, morbidity, and hematology study of petrochemical employees potentially exposed to 1,3-butadiene monomer.
2001 Jun 1
A cohort mortality study among workers at a 1,3 butadiene facility.
2001 Jun 1
Leukemia and exposure to 1,3-butadiene, styrene and dimethyldithiocarbamate among workers in the synthetic rubber industry.
2001 Jun 1
Assessment of butadiene exposure in synthetic rubber manufacturing workers in Texas using frequencies of hprt mutant lymphocytes as a biomarker.
2001 Jun 1
Markers for carcinogenicity among butadiene-polymer workers in China.
2001 Jun 1
Biomarkers for assessing occupational exposures to 1,3-butadiene.
2001 Jun 1
Genetic and dietary factors affecting human metabolism of 1,3-butadiene.
2001 Jun 1
Using DNA and hemoglobin adducts to improve the risk assessment of butadiene.
2001 Jun 1
Point mutations of K-ras and H-ras genes in forestomach neoplasms from control B6C3F1 mice and following exposure to 1,3-butadiene, isoprene or chloroprene for up to 2-years.
2001 Jun 1
N7-guanine adducts of the epoxy metabolites of 1,3-butadiene in mice lung.
2001 Jun 1
Palladium-catalyzed cross-coupling reaction of organoindiums with aryl halides in aqueous media.
2001 Jun 28
Characterization of volatile organic compounds in smoke at experimental fires.
2001 Jun 8
Diene-Containing half-sandwich MoIII complexes as ethylene polymerization catalysts: experimental and theoretical studies.
2001 Nov 5
Expression of ras (p21) protein in plasma from exposed workers and from patients with lung disease.
2001 Oct
Life style factors and acquired susceptibility to environmental disease.
2001 Oct
Combustion products of 1,3-butadiene are cytotoxic and genotoxic to human bronchial epithelial cells.
2001 Sep
Human physiologic factors in respiratory uptake of 1,3-butadiene.
2001 Sep
Theoretical evaluation of the origin of the regio- and stereoselectivity in the Diels-Alder reactions of dialkylvinylboranes: studies on the reactions of vinylborane, dimethylvinylborane, and vinyl-9-BBN with trans-piperylene and isoprene.
2001 Sep 12
Beyond butadiene II: thermal isomerization of the [2 + 2] photodimer of an all-trans tetraene, (R)-4,4abeta,5,6,10a-hexahydro-10abeta-methyl-2(3H)-methyleneanthracene, to a 16-membered [8 + 8] cycle.
2001 Sep 19
Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X- = Cl-, Br-, I-): a comprehensive density functional theory study.
2001 Sep 3
[Cycloaddition of 1-methyl-2(1H)-quinolones having an electron-withdrawing group at the 3 or 4-position with 1,3-butadiene derivatives].
2002 Feb
Theoretical investigation of the mechanism of cis-trans regulation for the allylnickel(II)-catalyzed 1,4 polymerization of butadiene.
2002 Feb
Association of the blood/air partition coefficient of 1,3-butadiene with blood lipids and albumin.
2002 Feb
Investigation of the mechanism of n-butane oxidation on vanadium phosphorus oxide catalysts: evidence from isotopic labeling studies.
2002 Feb 27
Laser-induced selectivity for dimerization versus polymerization of butadiene under pressure.
2002 Mar 15
Vinyl-vinyl coupling on late transition metals through C-C reductive elimination mechanism. A computational study.
2002 Mar 20
Patents
Substance Class Chemical
Created
by admin
on Sat Jun 26 09:56:13 UTC 2021
Edited
by admin
on Sat Jun 26 09:56:13 UTC 2021
Record UNII
JSD5FGP5VD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,3-BUTADIENE
HSDB   MI  
Systematic Name English
BUTADIENE [INCI]
Common Name English
1,3-BUTADIENE [IARC]
Common Name English
.ALPHA.,.GAMMA.-BUTADIENE
Systematic Name English
NCI-C50602
Code English
BUTADIENE
Systematic Name English
ERYTHRENE
Systematic Name English
BIETHYLENE
Common Name English
DIVINYL
Common Name English
1,3-BUTADIENE [MI]
Common Name English
BUTADIENE, 1,3-
Systematic Name English
VINYLETHYLENE
Systematic Name English
1,3-BUTADIENE [HSDB]
Common Name English
BIVINYL
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C44351
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
Code System Code Type Description
ECHA (EC/EINECS)
203-450-8
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
PUBCHEM
7845
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
NCI_THESAURUS
C29790
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
WIKIPEDIA
1,3-BUTADIENE
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
EPA CompTox
106-99-0
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
MERCK INDEX
M2782
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY Merck Index
FDA UNII
JSD5FGP5VD
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
CAS
106-99-0
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
HSDB
181
Created by admin on Sat Jun 26 09:56:14 UTC 2021 , Edited by admin on Sat Jun 26 09:56:14 UTC 2021
PRIMARY
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