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1-Octanol

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CAS:111-87-5
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  • How to use 1-octanol correctly
  • 1-octanol is an organic substance with the chemical formula of C8H18O. It is slightly soluble in water and soluble in alcohol,....
  • Apr 13,2022
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
Fp 178 °F
storage temp. Store below +30°C.
solubility water: partially soluble107g/L at 23°C
pka15.27±0.10(Predicted)
form liquid
color APHA: ≤10
Relative polarity0.537
OdorAlcohol like
Odor Threshold0.0027ppm
explosive limit0.8%(V)
Odor Typewaxy
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
JECFA Number97
Merck 14,6751
BRN 1697461
Dielectric constant10.3(20℃)
Stability:Stable. Flammable. Incompatible with strong oxidizing agents.
InChIKeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
LogP3.5 at 23℃
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 Information
ProviderLanguage
Capryl alcohol English
SigmaAldrich English
ACROS English
ALFA English
1-Octanol Usage And Synthesis
Description1-Octanol (111-87-5) is a colorless and transparent liquid with the chemical formula C8H18O. It is a fatty alcohol consisting of a linear, saturated chain of eight carbon atoms. Although 1-Octanol is not highly soluble in water, it can dissolve easily in alcohol, ether, and chloroform. This compound is commonly used as a raw material in the production of fragrances, octanal, octanoic acid, and its esters. It also functions as a solvent, defoamer, and lubricating oil additive. Notably, 1-Octanol poses a low level of toxicity, but it can be irritating to the skin and eyes. Nonetheless, it is considered safe to use under normal conditions because of its low vapor pressure.
Chemical Properties1-Octanol has a fresh, orange-rose odor, quite sweet and an oily, sweet, slightly herbaceous taste.
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 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.
DefinitionChEBI: Octan-1-ol is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol.
Preparation1-Octanol may be prepared by reduction of some caprylic esters such as methyl caprylate with sodium ethoxide.
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.
Application1-octanol is mainly used in the production of plasticizer, extractant and stabilizer, and as an intermediate of solvent and perfume. In the field of plasticizers, 1-octanol generally refers to 2-ethylhexanol, which is a bulk raw material of one million tons and is far more valuable than n-octanol in industry. Octanol itself is also used as a spice, blending roses, lilies and other flower fragrance as a soap flavor. This product is an edible spice that is allowed to be used according to Chinese GB2760-86. Mainly used to make coconut, pineapple, peach, chocolate and citrus flavors.
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.
Flammability and ExplosibilityNot classified
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.
Synthesis1-octanol exists in essential oils such as bitter orange, grapefruit, sweet orange, green tea and violet leaves in free state, or in acetate, butyrate and isovalerate. In industrial production, octanal can be reduced or prepared by using octanoic acid in coconut oil. It can also be prepared by carbonyl synthesis with heptene-1 as raw material. HEPTENE, carbon monoxide and hydrogen form aldehyde in the presence of cobalt salt at 150-170 ℃ and high pressure of 20-30Mpa. After cobalt removal, HEPTENE is hydrogenated to primary alcohol under pressure with nickel catalyst. This method has mature production technology abroad.
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.]
Tag:1-Octanol(111-87-5) Related Product Information
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