1,3-butadiene, 2-methyl-

CAS: 78-79-5 C5 H8 MW: 68.11876000

Identification

Nameisoprene
IUPAC2-methylbuta-1,3-diene
CAS Number78-79-5
EINECS201-143-3
FDA UNII0A62964IBU
Molecular FormulaC5 H8
Molecular Weight68.11876000
MDL NumberMFCD00008600
Nikkaji NumberJ1.958E
Beilstein0969158

Regulatory

DG SANTE Food Contact Materials2-methyl-1,3-butadiene
FDA Mainterm (IAUFC)78-79-5 ; ISOPRENE

Physical Properties

Appearance colorless clear liquid (est)
Assay 95.00 to 100.00
Food Chemicals Codex Listed No
Specific Gravity 0.67700 to 0.68300 @ 25.00 °C.
Pounds per Gallon - (est). 5.633 to 5.683
Refractive Index 1.41500 to 1.42100 @ 20.00 °C.
Boiling Point 33.00 to 34.00 °C. @ 760.00 mm Hg
Vapor Pressure 548.955017 mmHg @ 25.00 °C. (est)
Flash Point -65.00 °F. TCC ( -53.89 °C. )
logP (o/w) 2.420
Soluble in alcohol
Insoluble in water

No sensory data available

Safety Information

Preferred SDSView
Oral/Parenteral Toxicitygavage-rat LD50 [sex: M,F] 2043.00 - 2210 mg/kg
Dermal ToxicityNot determined
Inhalation Toxicityinhalation-rat LC50 180 gm/m3/4H

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryindirect food additives: adhesives and components of coatings
Recommendation for isoprene usage levels up tonot for fragrance use.
Recommendation for isoprene flavor usage levels up tonot for flavor use.
Maximised Survey-derived Daily Intakes (MSDI-EU)0.061 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI)3700 (μg/person/day)
Threshold of Concern1800 (μg/person/day)
Structure ClassI

TCI AMERICA

Moving Your Chemistry Forward

We continuously strive to advance our technology.

View All Website 1-800-423-8616 Sales-US@TCIchemicals.com;

Potential Uses

None Found

Natural Occurrence

beer - 0.004 mg/kg PMC carrot root orange oil

Synonyms

1,3- butadiene, 2-methyl- 2- methyl 1,3-butadiene beta- methyl bivinyl 2- methyl butadiene 2- methyl-1,3-butadiene 3- methyl-1,3-butadiene 2- methylbuta-1,3-diene 2- methylbutadiene iso pentadiene Info: ISOPRENE and TERPENES US Patents: 4,003,935 - 7-Methyl-octahydro-1,4-methano-naphthalen-6-one PubMed: Biomarkers of infection with Plasmodium falciparum detected in human breath. PubMed: Isoprenoids and phenylpropanoids are part of the antioxidant defense orchestrated daily by drought-stressed Platanus × acerifolia plants during Mediterranean summers. PubMed: Double bond stereochemistry influences the susceptibility of short-chain isoprenoids and polyprenols to decomposition by thermo-oxidation. PubMed: The role of oxidative stress on carotene production by Blakeslea trispora in submerged fermentation. PubMed: Reconciling functions and evolution of isoprene emission in higher plants. PubMed: Isoprene production in transgenic tobacco alters isoprenoid, non-structural carbohydrate and phenylpropanoid metabolism, and protects photosynthesis from drought stress. PubMed: Isoprene improves photochemical efficiency and enhances heat dissipation in plants at physiological temperatures. PubMed: Toward a photosynthetic microbial platform for terpenoid engineering. PubMed: On the origin of water-soluble organic tracer compounds in fine aerosols in two cities: the case of Los Angeles and Barcelona. PubMed: Rapid determination of coenzyme Q10 in food supplements using 1H NMR spectroscopy. PubMed: [Regulation of isoprenoid pathway for enhanced production of linalool in Saccharomyces cerevisiae]. PubMed: Early induction of apple fruitlet abscission is characterized by an increase of both isoprene emission and abscisic acid content. PubMed: Chemoprevention of hepatocarcinogenesis with dietary isoprenic derivatives: cellular and molecular aspects. PubMed: Effect of cigarette menthol content on mainstream smoke emissions. PubMed: A novel application of the Margin of Exposure approach: segregation of tobacco smoke toxicants. PubMed: The use of a novel tobacco treatment process to reduce toxicant yields in cigarette smoke. PubMed: Engineering cyanobacteria for fuels and chemicals production. PubMed: Identification of moderately halophilic bacteria from Thai fermented fish ( pla-ra ) and proposal of Virgibacillus siamensis sp. nov. PubMed: Experimental setup and analytical methods for the non-invasive determination of volatile organic compounds, formaldehyde and NOx in exhaled human breath. PubMed: Catabolism of citronellol and related acyclic terpenoids in pseudomonads. PubMed: Bacillus siamensis sp. nov., isolated from salted crab (poo-khem) in Thailand. PubMed: Nitrogen management is essential to prevent tropical oil palm plantations from causing ground-level ozone pollution. PubMed: Biosynthesis and bioproduction of coenzyme Q10 by yeasts and other organisms. PubMed: Determining concentration patterns of volatile compounds in exhaled breath by PTR-MS. PubMed: [Foods fortified with phytosterins: their role in decreasing serum cholesterol level, their European Community authorization and requirements for placing them on the market]. PubMed: Isoprene emissions influence herbivore feeding decisions. PubMed: Release of isoprene and monoterpenes during the aerobic decomposition of orange wastes from laboratory incubation experiments. PubMed: Toxicological evaluation of potassium sorbate added to cigarette tobacco. PubMed: Piscibacillus salipiscarius gen. nov., sp. nov., a moderately halophilic bacterium from fermented fish (pla-ra) in Thailand. PubMed: Unusual features of a recombinant apple alpha-farnesene synthase. PubMed: Metabolic engineering of coenzyme Q by modification of isoprenoid side chain in plant. PubMed: Potential applications of breath isoprene as a biomarker in modern medicine: a concise overview. PubMed: Antileishmanial activity of the terpene nerolidol. PubMed: Biosynthesis of irregular diterpenes in Anisotome lyallii by head-to-head coupling of geranyl diphosphate. PubMed: Selected ion flow tube mass spectrometry (SIFT-MS) for on-line trace gas analysis. PubMed: Safety evaluation of a triterpenoid-rich extract from bamboo shavings. PubMed: Arsenicicoccus bolidensis gen. nov., sp. nov., a novel actinomycete isolated from contaminated lake sediment. PubMed: Effects of ventilation on the collection of exhaled breath in humans. PubMed: Methyl palmitate: a novel product of the Medfly (Ceratitis capitata) corpus allatum. PubMed: Reproductive fitness and quinone content of Caenorhabditis elegans clk-1 mutants fed coenzyme Q isoforms of varying length. PubMed: Biosynthesis of anthecotuloide, an irregular sesquiterpene lactone from Anthemis cotula L. (Asteraceae) via a non-farnesyl diphosphate route. PubMed: Increase of acetone and ammonia in urine headspace and breath during ovulation quantified using selected ion flow tube mass spectrometry. PubMed: Volatile metabolites from actinomycetes. PubMed: Modelling the responses to biological reactive intermediates: establishing the borderlines of risk. PubMed: Volatile isoprenoid constituents of fruits, vegetables and herbs cumulatively suppress the proliferation of murine B16 melanoma and human HL-60 leukemia cells. PubMed: Prediction of isoprene diepoxide levels in vivo in mouse, rat and man using enzyme kinetic data in vitro and physiologically-based pharmacokinetic modelling. PubMed: Biosynthesis of the hemi- and monoterpene moieties of isoprenyl phenyl ethers from the liverwort Trichocolea tomentella. PubMed: Trace gases in breath of healthy volunteers when fasting and after a protein-calorie meal: a preliminary study. PubMed: Conjugation of isoprene monoepoxides with glutathione, catalyzed by alpha, mu, pi and theta-class glutathione S-transferases of rat and man. PubMed: The biotransformation of isoprene and the two isoprene monoepoxides by human cytochrome P450 enzymes, compared to mouse and rat liver microsomes. PubMed: Effect of crop development on biogenic emissions from plant populations grown in closed plant growth chambers. PubMed: Changes of dolichol and dolichyl fatty acyl esters during the germination and development of soybeans. PubMed: Indoor sources of mutagenic aerosol particulate matter: smoking, cooking and incense burning. PubMed: Interactions of a model block copolymer drug delivery system with two serum proteins and myoglobin. PubMed: Location and activity of ubiquinone 10 and ubiquinone analogues in model and biological membranes. PubMed: Analysis of residual vulcanization accelerators in baby bottle rubber teats. PubMed: Tissue damage and nutritional factors in experimental respiratory tract (Co-)carcinogenesis.