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78-79-5

Isoprene

CAS: 78-79-5

Molecular Formula: C5H8

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78-79-5 - Names and Identifiers

Name Isoprene
Synonyms Isoprene
ACETATE BUFFER
SODIUM ACETATE BUFFER
2-METHYL-1,3-HEXADIENE
2-Methyl-1,3-butadiene
2-METHYL-1,3-BUTADIENE
ACETATE BUFFER, PH 4.5
2-METHYL-BUTA-1,3-DIENE
SODIUM ACETATE ACETIC ACID
SODIUM ACETATE ACETIC ACID BUFFER
CAS 78-79-5
EINECS 201-143-3
InChI InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

78-79-5 - Physico-chemical Properties

Molecular FormulaC5H8
Molar Mass68.12
Density0.681g/mLat 25°C(lit.)
Melting Point323-329°C(lit.)
Boling Point34°C(lit.)
Flash Point−65°F
Water Solubility0.07 g/100 mL
Solubility 0.7g/l
Vapor Presure8.82 psi ( 20 °C)
Vapor Density2.35 (vs air)
Appearancesolid
ColorClear colorless to very pale yellow
Odorpetroleum-like odor
Maximum wavelength(λmax)['231nm(neat)(lit.)']
Merck14,5201
BRN969158
pKa>14 (Schwarzenbach et al., 1993)
Storage ConditionStore at <= 20°C.
StabilityStability Extremely flammable. Readily forms explosive mixtures with air. Note low flash point, low boiling point, high vapour pressure. Unstable - prone to spontaneous polymerization.
Explosive Limit1-9.7%(V)
Refractive Indexn20/D 1.422(lit.)
Physical and Chemical PropertiesColorless volatile, irritating oily liquid.
boiling point 34.07 ℃
freezing point -145.96 ℃
relative density 0.681
refractive index 1.4219
flash point -48 ℃
solubility insoluble in water, soluble in benzene, soluble in ethanol, ether, acetone.
UseMainly used for the production of properties close to natural rubber Polyisoprene Rubber, butyl rubber and SIS thermoplastic elastomer second monomer

78-79-5 - Risk and Safety

Risk CodesR45 - May cause cancer
R12 - Extremely Flammable
R52/53 - Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R68 - Possible risk of irreversible effects
R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
Safety DescriptionS53 - Avoid exposure - obtain special instructions before use.
S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. 
S36/37 - Wear suitable protective clothing and gloves.
S16 - Keep away from sources of ignition.
UN IDsUN 1218 3/PG 1
WGK Germany1
RTECSNT4037000
TSCAYes
HS Code2901 24 00
Hazard Class3
Packing GroupI
ToxicityLD50 for mice: 144 mg isoprene vapors/l air (Gostinskii)

78-79-5 - Upstream Downstream Industry

Downstream Products1-Chloro-3-methyl-2-butene
6-Methyl-5-hepten-2-one

78-79-5 - Nature

Open Data Verified Data

colorless volatile, irritating oily liquid. Freezing point -145. 96 °c. Boiling point 34. 07 °c. Flash point -48 °c. Spontaneous ignition point 220. Insoluble in water, soluble in benzene, soluble in ethanol, ether, acetone. Form an explosive mixture with air with an explosion limit of> 1.6%.

Last Update：2024-01-02 23:10:35

78-79-5 - Preparation Method

Open Data Verified Data
  • dehydrogenation method: isopentane is dehydrogenated to give isopentene, isopentene is re-dehydrogenated to give isoprene, and then the isoprene pure product is separated by acetonitrile or N,N-methyl formamide extractive distillation.
  • synthesis method:(1) propylene dimerization method (2) isobutylene formaldehyde method (3) acetylene acetone method
  • The C5 fraction, a by-product of the ethylene plant, separates isoprene, and the yield of the C5 fraction is generally 5-8%(wt) of the cracking raw material, wherein the isoprene content is 15%-25%. The yield of isoprene was 0.5%-1.0% of the raw material for pyrolysis. It is difficult to obtain high-purity products by ordinary distillation, generally using extractive distillation and azeotropic distillation, has been industrialized extractive distillation method of acetonitrile, N,N-dimethylformamide, N-methyl pyrrolidone method, etc.
Last Update：2022-01-01 10:13:40

78-79-5 - Use

Open Data Verified Data

mainly used in the production of Polyisoprene Rubber, butyl rubber is the second monomer, also used in the manufacture of pesticides, pharmaceuticals, spices and adhesives.

Last Update：2022-01-01 10:13:40

78-79-5 - Safety

Open Data Verified Data
  • vapors and liquids can irritate the eye, skin, and respiratory system. High concentration of steam has anesthetic effect, oral administration will damage the internal organs, the maximum allowable concentration in the air is 0. 04mg/L. The workplace should be well ventilated and the operator should wear a mask.
  • the container shall be filled in a metal barrel, and the container shall be protected from breakage. Preferably stored outdoors or in a flammable warehouse. Due to the conjugated double bond in the molecule, polymerization is easy to occur, and 0. 05% ~ 06% of the polymerization inhibitor is often added in storage. Samples were taken weekly for analysis to verify polymerization inhibitor and polymer content.
Last Update：2022-01-01 10:13:40

78-79-5 - Reference Information

olfactory Threshold 0.048ppm
freezing point -145.96 ℃
Henry's Law Constant(x 10-2 atm?m3/mol):3.45 at 18 °C (dynamic stripping cell-MS, Karl et al., 2003)
LogP2.42 at 20℃
(IARC) carcinogen classification 2B (Vol. 60, 71) 1999
NIST chemical information information provided by: webbook.nist.gov (external link)
EPA chemical substance information information provided by: ofmpeb.epa.gov (external link)
Application This product is an important monomer of synthetic rubber, and its dosage accounts for 95% of the total output of isoprene, it is mainly used for synthetic isoprene rubber, and its output is only inferior to styrene butadiene rubber and cis butadiene rubber and ranks third in synthetic rubber. Secondly, it is used as a comonomer of synthetic butyl rubber to improve the vulcanization performance of butyl rubber, but the amount is very small. Isoprene is also used in synthetic resin, liquid polyisoprene rubber and so on. Also used in the manufacture of pesticides, pharmaceuticals, spices and adhesives.
It is mainly used for Polyisoprene Rubber whose production performance is close to that of natural rubber, and is also the second monomer of butyl rubber and SIS thermoplastic elastomer.
The important monomer of synthetic rubber, which accounts for 95% of the total output of isoprene, mainly used in the synthesis of isoprene rubber, the output is second only to styrene butadiene rubber, cis-butadiene rubber. It is also used as a comonomer in the synthesis of butyl rubber to improve the vulcanization properties of butyl rubber. For synthetic resins, liquid polyisoprene rubber. In recent years, it is also used in the synthesis of linanol, squalene and the like, which are intermediates for the further synthesis of spices, drugs, pesticides and the like, and the proportion of the amount is small.
production method isoprene is an important component of the C5 fraction. The C5 fraction mainly comes from the dehydrogenation of isopentane and the dehydrogenation of isopentene obtained from the catalytic cracking of gasoline in the refinery, and the by-products of the cracking of various petroleum feedstocks to ethylene. The C5 fraction has a boiling point of 27.9-49.3 °c. The composition of C5 fraction is complex, and it is difficult to obtain isoprene product with high purity by direct distillation. Extraction distillation and azeotropic distillation are usually used to separate high purity isoprene from cracking C5 fraction. The industrial extractive distillation solvents include acetonitrile, dimethylformamide and N-methylpyrrolidone. In addition to the separation of the C5 fraction of isoprene, industrial production is also used in the synthesis method. For example, it is synthesized from organic raw materials such as propylene, isobutylene, formaldehyde, acetone and acetylene, and can also be obtained from the dehydrogenation of isopentane and isopentene in the C5 fraction.
category flammable liquid
toxicity grade low toxicity
Acute toxicity inhalation-rat LC50:180g/m3/4 H; Inhalation-mouse LC50:139g/m3/2 h
explosive hazard characteristics explosive when mixed with air
flammability hazard characteristics in case of open flame, high temperature, flammable oxidant; Combustion stimulus smoke
storage and transportation characteristics The warehouse is ventilated and dried at low temperature; Stored separately from oxidants and acids
extinguishing agent dry powder, dry sand, carbon dioxide, foam
Occupational Standard TWA 100 mg/m3
spontaneous combustion temperature 428 ° F.
toxic substance data information provided by: pubchem.ncbi.nlm.nih.gov (external link)
Last Update：2024-04-10 22:29:15
78-79-5
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Hefei TNJ Chemical Industry Co.,Ltd.
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78-79-5
Downstream Products for 78-79-5
1-Chloro-3-methyl-2-butene
6-Methyl-5-hepten-2-one
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