Basic information Chemical properties Uses Production methods Safety Related Supplier
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1-Octanol

Basic information Chemical properties Uses Production methods Safety Related Supplier
1-Octanol Basic information
1-Octanol Chemical Properties
  • Melting point:−15 °C(lit.)
  • Boiling point:196 °C(lit.)
  • Density 0.827 g/mL at 25 °C(lit.)
  • vapor density 4.5 (vs air)
  • vapor pressure 0.14 mm Hg ( 25 °C)
  • refractive index n20/D 1.429(lit.)
  • FEMA 2800 | 1-OCTANOL
  • Flash point:178 °F
  • storage temp. Store below +30°C.
  • solubility water: partially soluble107g/L at 23°C
  • form liquid
  • pka15.27±0.10(Predicted)
  • color APHA: ≤10
  • Relative polarity0.537
  • OdorAlcohol like
  • Odor Threshold0.0027ppm
  • explosive limit0.8%(V)
  • Water Solubility insoluble
  • λmaxλ: 215 nm Amax: 1.00
    λ: 225 nm Amax: 0.50
    λ: 235 nm Amax: 0.20
    λ: 250 nm Amax: 0.05
    λ: 300-400 nm Amax: 0.01
  • Merck 14,6751
  • JECFA Number97
  • BRN 1697461
  • Stability:Stable. Flammable. Incompatible with strong oxidizing agents.
  • InChIKeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
  • CAS DataBase Reference111-87-5(CAS DataBase Reference)
  • NIST Chemistry Reference1-Octanol(111-87-5)
  • EPA Substance Registry System1-Octanol (111-87-5)
Safety Information
  • Hazard Codes Xi
  • Risk Statements 36/38
  • Safety Statements 26-36/37-37/39
  • RIDADR 3082
  • WGK Germany 1
  • RTECS RH6550000
  • Autoignition Temperature523 °F
  • TSCA Yes
  • HazardClass 9
  • PackingGroup III
  • HS Code 29051680
  • Hazardous Substances Data111-87-5(Hazardous Substances Data)
  • ToxicityLD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 2000 mg/kg
MSDS
1-Octanol Usage And Synthesis
  • Chemical propertiesColorless oily liquid; Boiling point 195℃; relative density 0.822-0.830; refractive index 1.428-1.431; flash point 82.5℃; soluble in 5 volumes of 50% ethanol or 3 volumes of 60% ethanol and oil, acid value <1.0. This product has dry sweet and sharp fat wax aroma, and also has citrus, orange peel and rose flavor, like the bottom note of parsnip root creams, the duration time of which is not long. And it also has grease and fruit smell, as well as sweet and slight grass flavor.
  • Uses1. 1-octanol can be appropriately used in roses, jasmine, lilac, sweet tofu pudding, honey, orange blossom, citrus, parsnip root, cologne, pine needles and other types. And n-octanol can coordinate with roses, ylang-ylang, parsnip root, orange oil and linalool. Trace n-octanol can also be used in edibile peaches, pineapple, coconut, chocolate, citrus and fruit-based flavors.
    2. 1-octanol is mainly used in the production of plasticizers, extractants, stabilizers, and also used as solvents and spices intermediates. In the field of plasticizers, octanol is generally referred to 2-ethyl alcohol, which is a megaton bulk raw materials and is more valuable than n-octanol in the industry. Octanol itself is also used as spices, blending roses, lilies and other floral fragrance to make soap perfume. China's GB2760-86 provides for the allowed use of this product for food spices. And it is mainly used to prepare coconut, pineapple, peach, chocolate and citrus flavor.
    3. 1-octanol can be used as raw material for perfume, octyl aldehyde, octanoic acid and its ester. It can also be used as solvent, antifoaming agent and lubricating oil additive.
    4. Used for the preparation of spices, but also for solvents and antifoaming agents
    5. Used as surfactants, solvents, defoamers, industrial additives, etc.
    6. Used as solvents, flavoring agents and defoamers. Replace amyl alcohol to reduce ketones in organic synthesis. Used for manufacturing perfume, and also used as gas chromatography analysis standards.
  • Production methodsOctanol exists in the form of free state or acetate, butyrate and isovalerate esters bitter in orange, grapefruit, sweet orange, green tea, violet leaves and other essential oils. In industrial production, octanol can be obtained by the reduce of octyl aldehyde or the esterification of the octanoic acid in coconut oil. Octanol can also be prepared through carbonyl synthesis with heptene-1 as the raw material. Heptene, carbon monoxide and hydrogen can react in the presence of cobalt salt at 150-170 °C and under high pressure of 20-30MPa to generate aldehyde. After cobalt removal, the above aldehyde is converted into primary alcohol by pressurized hydrogenation with the catalyst of nickel. There has been mature production technology of this method in foreign countries.
  • Description1-Octanol has a fresh, orange-rose odor that is quite sweet with an oily, sweet, slightly herbaceous taste. It may be prepared by reduction of some caprylic esters such as methyl caprylate with sodium ethoxide.
  • Chemical Properties1-Octanol has a fresh, orange-rose odor, quite sweet and an oily, sweet, slightly herbaceous taste.
  • Chemical Propertiescolourless liquid with a penetrating odour
  • OccurrenceReported as frequently occurring in essential oils as an ester; the free alcohol has been reported found in the essential oils of green tea, grapefruit, California orange, Andropogon intermedius, Heracleum villosum, violet leaves, Anethum graveolens and bitter orange. Also reported in over 200 foods and beverages including apple, apricot, banana, citrus peel oils and juices, many berries, guava, grapes, melon, papaya, peach, pear, asparagus, kohlrabi, leek, peas, tomato, potato, clove, ginger, mustard, spearmint oil, wheat bread, many cheeses, cooked egg, butter, milk, fish, meats, beer, rum, whiskies, cognac, cider, sherry, grape wines, cocoa, tea, nuts, honey, soybean, coconut, passion fruit, olive, avocado, plum, rose apple, beans, mushroom, starfruit, Bantu beer, sesame seed, cauliflower, broccoli, tamarind, fruit brandies, fig, cardamom, coriander seed and leaf, rice, quince, litchi, dill, lovage, sweet corn, corn oil, malt, kiwifruit, loquat, Bourbon vanilla, clary sage, oysters, crayfish, clam and Chinese quince.
  • Uses1-Octanol is an fatty acid alcohol that is used industrially to form various synthetic intermediate and pharmaceuticals.
  • Uses1-Octanol is a synthetic flavoring agent that is a colorless, stable liquid of sharp fatty odor. it is soluble in alcohol, most fixed oils, mineral oil, and propylene glycol. it should be stored in glass or tin containers. it is used in essential oils for application in beverages, candy, and baked goods at 1–3 ppm. it is also available in the natural form, obtained from natural precursors. it is also termed octyl alcohol.
  • Uses1-Octanol is used as a precursor to prepare esters, which is used in perfumes and flavorings. It is used as food additive, anti-foaming agent and emulsifier in anti-rust emulsions. It is widely involved in chemical industry for the synthesis of ethoxylates, alkyl sulfates and ether sulfates. It is used as a solvent in paints, varnishes, waxes, and surface coatings and mainly involved in agricultural chemistry to inhibit excessive growth of tobacco plants.
  • PreparationBy reduction of some caprylic esters such as methyl caprylate with sodium ethoxide.
  • DefinitionChEBI: An octanol carrying the hydroxy group at position 1.
  • Production Methods1-Octanol is made commercially by sodium reduction or high-pressure catalytic hydrogenation of the esters of naturally occurring caprylic acid or by oligomerization of ethylene using aluminum alkyl technology.
  • Aroma threshold valuesDetection: 42 to 480 ppb
  • Taste threshold valuesTaste characteristics at 2 ppm: waxy, green, citrus, orange and aldehydic with a fruity nuance.
  • Synthesis Reference(s)Chemical and Pharmaceutical Bulletin, 38, p. 2097, 1990 DOI: 10.1248/cpb.38.2097
    Tetrahedron Letters, 23, p. 157, 1982 DOI: 10.1016/S0040-4039(00)86773-8
  • General DescriptionA clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system.
  • Air & Water ReactionsInsoluble in water.
  • Reactivity ProfileAttacks plastics [Handling Chemicals Safely 1980. p. 236]. Acetyl bromide reacts violently with alcohols or water [Merck 11th ed. 1989]. Mixtures of alcohols with concentrated sulfuric acid and strong hydrogen peroxide can cause explosions. Example: an explosion will occur if dimethylbenzylcarbinol is added to 90% hydrogen peroxide then acidified with concentrated sulfuric acid. Mixtures of ethyl alcohol with concentrated hydrogen peroxide form powerful explosives. Mixtures of hydrogen peroxide and 1-phenyl-2-methyl propyl alcohol tend to explode if acidified with 70% sulfuric acid [Chem. Eng. News 45(43):73. 1967; J, Org. Chem. 28:1893. 1963]. Alkyl hypochlorites are violently explosive. They are readily obtained by reacting hypochlorous acid and alcohols either in aqueous solution or mixed aqueous-carbon tetrachloride solutions. Chlorine plus alcohols would similarly yield alkyl hypochlorites. They decompose in the cold and explode on exposure to sunlight or heat. Tertiary hypochlorites are less unstable than secondary or primary hypochlorites [NFPA 491 M. 1991]. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer 1969].
  • Health HazardIrritates skin and eyes.
  • Biochem/physiol ActionsBlocks T-type Ca2+ channels
  • Safety ProfilePoison by intravenous route. Moderately toxic by ingestion. Mutation data reported. A skin irritant. Combustible liquid when exposed to heat or flame; can react with oxidizing materials. To fight fire, use water foam, fog, alcohol foam, dry chemical, CO2. See also ALCOHOLS.
  • CarcinogenicityThere was no evidence of tumors in the cancer screening lung adenoma study in which mice were injected intraperitoneally with 100 and 500 mg/kg 1- octanol three times a week for 8 weeks. This assay has not been validated as a reliable screen for cancer.
    1-Octanol is a weak skin tumor promoter when applied three times a week for 60 weeks to mice skin that had been initiated with dimethylbenz[a]anthracene.
  • MetabolismThe primary aliphatic alcohols undergo two general reactions in vivo, namely oxidation to carboxylic acids and direct conjugation with glucuronic acid. The first reaction proceeds with the intermediate formation of an aldehyde, and the carboxylic acid from this may be either oxidized completely to carbon dioxide or excreted as such or combined with glucuronic acid as an ester glucuronide. The extent to which an alcohol undergoes the second reaction, i.e. direct conjugation to an ether glucuronide, appears to depend upon the speed of the first reaction, for alcohols which are rapidly oxidized form very little ether glucuronide unless given in high doses (Williams, 1959).
  • Purification MethodsFractionally distil it under reduced pressure. Dry it with sodium and again fractionally distil or reflux with boric anhydride and re-distilled (b 195-205o/5mm), the distillate being neutralised with NaOH and again fractionally distilled. Also purify it by distillation from Raney nickel and by preparative GLC. [Beilstein 1 IV 1756.]
1-Octanol Preparation Products And Raw materials
1-Octanol(111-87-5)Related Product Information
1-OctanolSupplierMore
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