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1-OCTENE

CAS：111-66-0
MW:112.21264
MF：C8H16

Plasticizer; surfactants. Used as a comonomer in the production of high densitypolyethylene and linear low density polyethylene. Starting material for synthesis of a variety ofcompounds including nananoic acid. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1-OCTENE

1.2 Synonyms: 1-0ctene; 1-C8H16; 1-n-Octene; C6H13-CH=CH2; Caprylene; Caprylene~Octylene; Dialen 8; EINECS 203-893-7; Gulftene 8; I-Octen; Linealene 8; methyl heptene; MFCD00009548; n-1-Octene; Neodene 8; n-octene; n-octene-1; NSC 8457; oct-1-ene; Octa-1,8-diene; Octen; OCTEN-1; octene; OCTENE-1; Octylene; α-Octene; α-Octylene;

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1.3 CAS No.: 111-66-0

1.4 CID: 8125

1.5 EINECS: 203-893-7

1.6 Molecular Formula: C8H16

1.7 Inchi: InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3

1.8 InChkey: KWKAKUADMBZCLK-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCC=C

1.10 Isomers Smiles: CCCCCCC=C

2. Properties

2.1 Vapour pressure: 3.87 (AIR= 1)

2.2 Solubility: Insuluble (3.7E-3 g/L) (25 oC),

2.3 Viscosity: 0.656 cSt at 20 °C

2.4 VaporDensity: 3.87 (AIR= 1)

2.5 Appearance: colourless liquid

2.6 Storage: Ambient temperatures.

2.7 Autoignition Temperature: 493 °F (USCG, 1999)

2.8 Chemical Properties: colourless liquid

2.9 Physical Properties: Clear, colorless, flammable liquid with a mild but unpleasant hydrocarbon odor. Based on atriangle bag odor method, an odor threshold concentration of 1.0 ppbv was reported by Nagata andTakeuchi (1990).

2.10 Color/Form: Colorless liquid

2.11 Odor Threshold: 0.001ppm

2.12 pKa: >14 (Schwarzenbach et al., 1993)

2.13 Water Solubility: insoluble in water

2.14 Spectral Properties: Index of refraction: 1.4062 @ 25 deg C
MAX ABSORPTION (HEPTANE): 177 NM (LOG E= 4.1); (ALCOHOL): 210 NM (LOG E= 2.60); SADTLER REFERENCE NUMBER: 4533 (IR, PRISM)
IR: 8334 (Sadtler Research Laboratories IR Grating Collection)
NMR: 3422 (Sadtler Research Laboratories Spectral Collection)
MASS: 388 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

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2.15 Stability: Stable. Highly flammable. Incompatible with strong oxidizing agents, acids.

2.16 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Definition: ChEBI: An octene with an unsaturation C-1.

3.2 Description: colourless liquid Colorless, clear liquid; gasoline aroma.ChEBI: An octene with an unsaturation C-1.A colorless liquid. Flash point 70°F. Insoluble in water and less dense (at about 6 lb / gal) than water. Hence floats on water. Vapors are heavier than air and may settle in depressions. Reported to biodegrade very slowly. Used in organic synthesis, surfactants, and plasticizers.Clear, colorless, flammable liquid with a mild but unpleasant hydrocarbon odor. Based on atriangle bag odor met

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3.3 Environmental Fate: Biological. Biooxidation of 1-octene may occur yielding 7-octen-1-ol, which may oxidize to 7-octenoic acid (Dugan, 1972).Photolytic. Atkinson and Carter (1984) reported a rate constant of 8.1 x 10-18 cm3/molecule?secfor the reaction of 1-octene and OH radicals in the atmosphere.Chemical/Physical. The reaction of ozone and OH radicals with 1-octene was studied in aflexible outdoor Teflon chamber (Paulson and Seinfeld, 1992). 1-Octene reacted with ozoneproducing heptanal, a thermally stabilized C7 biradical, and hexane at yields of 80, 10, and 1%,respectively. With OH radicals, only 15% of 1-octene was converted to heptanal. In bothreactions, the remaining compounds were tentatively identified as alkyl nitrates (Paulson andSeinfeld, 1977). Grosjean et al. (1996) investigated the atmospheric chemistry of 1-octene withozone and an ozone-nitrogen oxide mixture under ambient conditions. The reaction of 1-octeneand ozone in the dark yielded formaldehyde, hexanal, heptanal, cyclohexanone, and a compoundtentatively identified as 2-oxoheptanal. The sunlight irradiation of 1-octene with ozone-nitrogenoxide yielded the following carbonyls: formaldehyde, acetaldehyde, propanal, 2-butanone,butanal, pentanal, glyoxal, hexanal, heptanal, and pentanal.Chemical/Physical. Complete combustion in air yields carbon dioxide and water.

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3.4 Purification Methods: Distil 1-octene under nitrogen from sodium which removes water and peroxides. Peroxides can also be removed by percolation through dried, acid washed, alumina. Store it under N2, or Ar in the dark. [Strukul & Michelin J Am Chem Soc 107 7563 1985, Beilstein 1 H 221, 1 II 199, 1 IV 874.] 1-OCTENE Preparation Products And Raw materials Preparation Products

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3.5 Usage: Plasticizer; surfactants. Used as a comonomer in the production of high densitypolyethylene and linear low density polyethylene. Starting material for synthesis of a variety ofcompounds including nananoic acid.

4. Safety and Handling

4.1 Octanol/Water Partition Coefficient: log Kow= 4.57

4.2 Other Preventative Measures: VENTILATION CONTROL: THE BASIC ... METHODS ARE LOCAL EXHAUST VENTILATION & DILUTION OR GENERAL VENTILATION.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

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4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

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4.4 Fire Fighting Procedures: FOAM, CARBON DIOXIDE, DRY CHEMICAL.

4.5 FirePotential: FIRE HAZARD: DANGEROUS, WHEN EXPOSED TO HEAT OR FLAME OR OXIDIZERS.

4.6 Formulations/Preparations: Grades: 95%, 99% research

4.7 Protective Equipment and Clothing: Octenes may be more irritant to mucous membranes, skin, and eyes than the lower homologues. /Octenes/

4.8 Reactivities and Incompatibilities: DISASTER HAZARD: DANGEROUS, UPON EXPOSURE TO HEAT OR FLAME; CAN REACT VIGOROUSLY WITH OXIDIZING MATERIALS.

4.9 Skin, Eye, and Respiratory Irritations: Octenes may be more irritant to mucous membranes, skin, and eyes than the lower homologues. /Octenes/

4.10 Toxicity: LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 2000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Aspiration hazard, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H304 May be fatal if swallowed and enters airways H400 Very toxic to aquatic life H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P331 Do NOT induce vomiting. P391 Collect spillage.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

111-66-0Total: 288 Synthesis Route

112-14-1 103 Suppliers

111-66-0 32 Suppliers

104-76-7 296 Suppliers

111-66-0 32 Suppliers

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8. Precursor and Product

precursor:

629-27-6

111-85-3

924-80-1

104-76-7

111-83-1

557-35-7

112-14-1

111-87-5

product:

111-13-7

629-27-6

111-14-8

557-35-7

84-76-4

770-50-3

111-71-7

111-86-4

683-19-2

111-87-5

9. Computed Properties

Molecular Weight：112.21264g/mol
Molecular Formula：C₈H₁₆
Compound Is Canonicalized：True
XLogP3-AA：112.125200510
Monoisotopic Mass：112.125200510
Complexity：46
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：0
Heavy Atom Count：：8
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAAAAAgAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: 1-Octene acts as a comonomer used in the preparation of polyethylene, especially high-density polyethylene (HDPE) and linear low-density polyethylene(LLDPE) resins. It is also used in organic synthesis, surfactants and plasticizers. Further, it is used in process regulators and viscosity adjustors. In addition to this, it is used in the preparation of linear aldehyde through the oxo synthesis (hydroformylation) to get the nonanal.

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11. Toltal 26 Suppliers View more

Hebei Yanxi Chemical Co.,Ltd

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Henan Tianfu Chemical Co.,Ltd

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Wuhan Fortuna Chemical Co., Ltd.

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Tel: Update Time:2024/08/08

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Hangzhou ZeErRui Chemical Co., Ltd.

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Hubei Jiutian Bio-medical Technology Co., Ltd

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12. Related Questions

: How to tell the difference between octane-1-ol and oct-1-ene? How to tell the difference between octane-1-ol and oct-1-ene? The things I can do are: check their solubility in water use bromine water use KMnOX4" style="position: relative;" tabindex="0" id="MathJ..; What are the applications of 1-octene and copolymerized polyethylene products? 1-OCTENE is an important linear olefin. The linear low-density polyethylene (LLDPE) produced by 1-OCTENE copolymerization has high melt strength, good tensile properties, impact resistance and enviro..; How is the production process of 1-octene copolymerized polyethylene carried out? 1-OCTENE is an important linear olefin commonly used as a polyethylene comonomer and as a raw material for the production of plasticizers, surfactants and synthetic lubricants. 1-OCTENE is used as a ..

13. Realated Product Infomation