1-OCTENE CAS 111-66-0
Introduction：Basic information about 1-OCTENE CAS 111-66-0, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
1-OCTENE Basic information
| Product Name: | 1-OCTENE |
| Synonyms: | Octene-1 (99%;1-OCTENE, 1000MG, NEAT;1-OCTENE, STANDARD FOR GC;Octene, linear;1-Octene, 99+%;1-N-OCTENE;n-Octen-1;OCTEN-1 |
| CAS: | 111-66-0 |
| MF: | C8H16 |
| MW: | 112.21 |
| EINECS: | 203-893-7 |
| Product Categories: | N-OAnalytical Standards;Alpha Sort;Alphabetic;O;Volatiles/ Semivolatiles;Acyclic;Alkenes;Organic Building Blocks;Hydrocarbons;NeatsAnalytical Standards;N-OChemical Class;OGasoline, Diesel,&Petroleum;Olefins;Substance classes;1-Olefins (GC Standard);Analytical Chemistry;Standard Materials for GC;Building Blocks;Chemical Synthesis;Organic Building Blocks |
| Mol File: | 111-66-0.mol |
1-OCTENE Chemical Properties
| Melting point | -101 °C (lit.) |
| Boiling point | 122-123 °C (lit.) |
| density | 0.715 g/mL at 25 °C (lit.) |
| vapor density | 3.9 (vs air) |
| vapor pressure | 36 mm Hg ( 38 °C) |
| refractive index | n |
| FEMA | 4293 | 1-OCTENE |
| Fp | 70 °F |
| storage temp. | Store below +30°C. |
| solubility | Soluble in acetone, benzene, and chloroform (Weast, 1986). Miscible with alcohol, ether(Windholz et al., 1983), and many aliphatic hydrocarbons. |
| pka | >14 (Schwarzenbach et al., 1993) |
| form | Liquid |
| color | Clear |
| Specific Gravity | 0.714 |
| Odor | gasoline |
| Odor Threshold | 0.001ppm |
| biological source | synthetic |
| explosive limit | 0.7-6.8%(V) |
| Water Solubility | Miscible with water, ether, alcohol and acetone. |
| Merck | 14,1764 |
| JECFA Number | 2191 |
| BRN | 1734497 |
| Henry's Law Constant | 0.952 at 25 °C (Hine and Mookerjee, 1975) |
| Dielectric constant | 2.1（20℃） |
| Stability: | Stable. Highly flammable. Incompatible with strong oxidizing agents, acids. |
| Major Application | cleaning products cosmetics environmental flavors and fragrances food and beverages personal care petroleum |
| Cosmetics Ingredients Functions | SOLVENT |
| InChI | 1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 |
| InChIKey | KWKAKUADMBZCLK-UHFFFAOYSA-N |
| SMILES | CCCCCCC=C |
| LogP | 4.47 at 20℃ |
| CAS DataBase Reference | 111-66-0(CAS DataBase Reference) |
| EPA Substance Registry System | 1-Octene (111-66-0) |
Safety Information
| Hazard Codes | F,Xn,N |
| Risk Statements | 11-51/53-65-10-66-50/53-38 |
| Safety Statements | 16-60-62-61 |
| RIDADR | UN 3295 3/PG 2 |
| WGK Germany | 1 |
| RTECS | RH2207000 |
| Autoignition Temperature | 446 °F |
| TSCA | TSCA listed |
| HazardClass | 3 |
| PackingGroup | II |
| HS Code | 29012990 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Aquatic Acute 1 Aquatic Chronic 1 Asp. Tox. 1 Flam. Liq. 2 |
| Hazardous Substances Data | 111-66-0(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 2000 mg/kg |
| Chemical Properties | colourless liquid |
| Chemical Properties | Colorless, clear liquid; gasoline aroma. |
| 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). |
| Uses | 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. |
| Uses | 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. |
| Uses | 1-Octene is a linear α-olefin mainly used as a comonomer in the synthesis of linear low-density polyethylene (LLDPE). Extensive work has been reported on the hydroformylation of 1-octene using various catalysts. It is also an important source to synthesize important petrochemical building blocks via epoxidation reaction. |
| Production Methods | Production method: 1) from Allyl chloride and n-Amyl magnesium bromide. 2) from Octanol with Iodine and red phosphorus. 3) from Monosodium acetylene with Octyl iodide in liquid Ammonia at 40” C. under pressure. |
| Definition | ChEBI: An octene with an unsaturation C-1. |
| Aroma threshold values | High strength odor; recommend smelling in a 1.00% solution or less. |
| Synthesis Reference(s) | Journal of the American Chemical Society, 93, p. 1487, 1971 DOI: 10.1021/ja00735a030 Tetrahedron Letters, 25, p. 1283, 1984 DOI: 10.1016/S0040-4039(01)80135-0 |
| General Description | 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. |
| Air & Water Reactions | Highly flammable. Insoluble in water. |
| Reactivity Profile | 1-OCTENE may react vigorously with strong oxidizing agents. May react exothermically with reducing agents to release hydrogen gas. In the presence of various catalysts (such as acids) or initiators, may undergo exothermic addition polymerization reactions. |
| Health Hazard | Generally low toxicity. Mildly anesthetic at high vapor concentrations. May irritate eyes. |
| Source | Identified as one of 140 volatile constituents in used soybean oils collected from aprocessing plant that fried various beef, chicken, and veal products (Takeoka et al., 1996). |
| 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. |
| 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
| Raw materials | Diethyl ether-->Sodium-->Iodomethane-->Magnesium-->Allyl bromide-->1-Bromopentane |
| Preparation Products | Citral-->Octanoic acid-->Nonanoic acid-->1-Nonanol-->Dicapryl Phthalate-->CIS-4-DECENAL-->2,4,4-TRIMETHYL-1-PENTENE-->1,2-Epoxyoctane-->Starch Sodiilm octenylsuccinate-->JasMonyl-->1,2-Octanediol-->Silane, dioctyl--->2,4-OCTADIENE-->UNDECANE,5-METHYL--->9-Decenoic acid, methyl ester-->n-Hendecane-->Decanoyl chloride-->CIS-2-OCTENE |
