3-Octanone

3-Octanone Basic information
Product Name:3-Octanone
Synonyms:AMYL-ETHYL KETONE;3-OCTANONE;OCTANONE,3-;N-AMYL ETHYL KETONE;n-Amyl ethyl ketone~Ethyl n-pentyl ketone;3-OCTANONE, 98+%;3-OCTANONE OEKANAL;octanone,3-octanone
CAS:106-68-3
MF:C8H16O
MW:128.21
EINECS:203-423-0
Product Categories:ketone
Mol File:106-68-3.mol
3-Octanone Structure
3-Octanone Chemical Properties
Melting point -23 °C
Boiling point 167-168 °C (lit.)
density 0.822 g/mL at 25 °C (lit.)
vapor pressure 2.67hPa at 20℃
FEMA 2803 | 3-OCTANONE
refractive index n20/D 1.415(lit.)
Fp 115 °F
storage temp. Flammables area
solubility 2.60g/l
form neat
color Colorless to Light yellow
Odorfruity odor
Odor Typeherbal
Water Solubility 0.7 g/L
Merck 14,6753
JECFA Number290
BRN 1700021
LogP2.9 at 32℃ and pH7
CAS DataBase Reference106-68-3(CAS DataBase Reference)
NIST Chemistry Reference3-Octanone(106-68-3)
EPA Substance Registry SystemEthyl amyl ketone (106-68-3)
Safety Information
Hazard Codes Xi
Risk Statements 10-36/37/38-36
Safety Statements 26-36-39-16
RIDADR UN 2271 3/PG 3
WGK Germany 1
RTECS RH1485000
Hazard Note Irritant
TSCA Yes
HazardClass 3
PackingGroup III
HS Code 29141900
Hazardous Substances Data106-68-3(Hazardous Substances Data)
Toxicityskn-rbt 500 mg/24H MOD FCTXAV 12,715,74
MSDS Information
ProviderLanguage
ACROS English
SigmaAldrich English
ALFA English
3-Octanone Usage And Synthesis
Description3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender. It can be prepared by passing a mixture of vapors of caproic acid and acetic acid over ThO2 at 400°C, or by oxidation of d-ethyl n-amyl carbinol with chromates; another synthetic route is reported.
Chemical Properties3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender.
Chemical PropertiesCLEAR COLOURLESS TO SLIGHTLY YELLOW LIQUID
OccurrenceReported identified in the low-boiling fraction of the essential oil of lavender; also reported found in the essential oils of Lavandula vera (10%) and French lavender. Reported found in banana, bilberry, currants, guava, melon, blueberry, blackberry, strawberry jam, peas, fried potato, ginger, Mentha oils, thyme, cheeses, butter, fish, cooked meats, cognac, coffee, tea, roasted peanuts, pecan, soybean, olive, plum, beans, mushroom, wild marjoram, trassi, rice bran, litchi, calamus, buckwheat, rosemary, lemon balm, clary sage, rosemary, truffle, nectarine, anise hyssop and maté.
Uses3-Octanone can be produced by oxidation of 3-octanol or by heating propionic acid and caproic acid over thorium oxide. 3-Octanone is used as an ingredient in soaps, perfumes, lotions, and creams. It is also used as a flavoring agent in foods. U.S. production and importation of 3-octanone was estimated to be relatively low (,25,000 lb at a single site) in 2005 as data for 3-octanone were not included in the 2006 U.S. EPA Inventory Update Reporting database.
UsesPerfumery, solvent for nitrocellulose and vinyl resins.
Uses3-Octanone was used to study the effect of TiO2 photo catalyst on the rate and the ratio of products generated in photo catalytic oxidation of 3-octanone. It is used as a flavor and fragrance ingredient.
DefinitionChEBI: 3-octanone is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite and a biomarker. It derives from a hydride of an octane.
PreparationBy heating propionic and caproic acids over thorium oxide or by oxidation of ethyl amyl carbinol (3-octanol) (Arctander, 1969).
Aroma threshold valuesDetection: 21 to 50 ppb
Taste threshold valuesTaste characteristics at 10 ppm: mushroom, ketonic, cheesy and moldy with a fruity nuance.
Synthesis Reference(s)Journal of the American Chemical Society, 97, p. 6863, 1975 DOI: 10.1021/ja00856a044
The Journal of Organic Chemistry, 32, p. 2356, 1967 DOI: 10.1021/jo01282a605
General DescriptionA clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Flash point of 138°F. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins.
Air & Water ReactionsFlammable. Insoluble in water.
Reactivity ProfileKetones, such as 3-Octanone, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.
HazardNarcotic in high concentration. Moderate fire risk.
Health HazardMay be harmful by inhalation, ingestion or skin absorption. Vapor or mist is irritating to eyes, mucous membrane and upper respiratory tract. Causes skin irritation.
Fire HazardSpecial Hazards of Combustion Products: Vapor may travel considerable distance to a source of ignition and flash back.
Biochem/physiol ActionsTaste at 10 ppm
Safety ProfilePoison by intraperitoneal route. Moderately irritating to skin, eyes, and mucous membranes by inhalation. Narcotic in high concentration. Flammable liquid when exposed to heat, sparks, flame, or oxidizers. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke. See also KETONES.
SynthesisIt can be prepared by passing a mixture of vapors of caprioc acid and acetic acid over ThO2 at 400°C, or by oxidation of d-ethyl n-amyl carbinol with chromates; another synthetic route is reported.
3-Octanone Preparation Products And Raw materials
Raw materials3-OCTANON-l-OL-->3-OCTANOL-->4-OCTANOL-->N-OCTANE-->3-METHYL-2-HEPTANONE-->2-Butanone-->1-Iodobutane
Preparation Products3-OCTANOL-->N-AMYL ISOPROPYL KETONE
WIELAND-MIESCHER KETONE Trinexapac-ethyl Isoamyl nitrite 2,2-DIMETHYL-6,6,7,7,8,8,8-HEPTAFLUORO-3,5-OCTANEDIONE Ethanol 4-CARBETHOXY-2-ETHYL-3-METHYL-2-CYCLOHEXEN-1-ONE 6-KETOCHOLESTANOL 4-tert-Butylcyclohexanone 2-Octanone Ethylparaben CYCLOTRIDECANONE ISOXADIFEN-ETHYL 2-Ethoxyethanol Ethyl acetate 3-Octanone 1-DECALONE 6-Undecanone Cortisone acetate

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