ChemicalBook CAS DataBase List 111-13-7

111-13-7

Name	2-Octanone
CAS	111-13-7
EINECS(EC#)	203-837-1
Molecular Formula	C8H16O
MDL Number	MFCD00009540
Molecular Weight	128.21
MOL File	111-13-7.mol

Chemical Properties

Appearance	liquid
Melting point	-16 °C
Boiling point	173 °C(lit.)
density	0.819 g/mL at 25 °C(lit.)
vapor pressure	1.8-2.614hPa at 20-25℃
FEMA	2802
refractive index	n20/D 1.416(lit.)
Fp	133 °F
storage temp.	Sealed in dry,2-8°C
solubility	0.9g/l
form	Liquid
color	Clear colorless to very slightly yellow
Odor	at 10.00 % in dipropylene glycol. earthy weedy natural woody herbal
Stability:	Stable. Incompatible with strong oxidizing agents. Flammable.
biological source	synthetic
Odor Type	earthy
Water Solubility	0.9 g/L
Specific Heat Capacity	Cp(liquid):273.3J/(g·K),at 25℃
Thermal Conductivity	0.137 W/(m·K) at 25 ℃
JECFA Number	288
Merck	14,4711
BRN	635843
Henry's Law Constant	5.0×10^-2 mol/(m³Pa) at 25℃, Brockbank (2013)
Dielectric constant	7.4（100℃）
Cosmetics Ingredients Functions	PERFUMING
InChI	1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChIKey	ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
SMILES	CCCCCCC(C)=O
LogP	1.95-2.37 at 25℃
Uses	Perfumes, high-boiling solvent, especiallyfor epoxy resin coatings, leather finishes, flavor-ing, odorant, antiblushing agent for nitrocelluloselacquers. less more
CAS DataBase Reference	111-13-7(CAS DataBase Reference)
NIST Chemistry Reference	2-Octanone(111-13-7)
EPA Substance Registry System	111-13-7(EPA Substance)

Safety Data

Symbol(GHS)	GHS02,GHS07
Signal word	Warning
Hazard statements	H226-H312
Precautionary statements	P210-P280-P302+P352+P312
Hazard Codes	Xn
Risk Statements	R21:Harmful in contact with skin. R10:Flammable. less more
Safety Statements	S36/37:Wear suitable protective clothing and gloves . S16:Keep away from sources of ignition-No smoking . less more
RIDADR	UN 1224 3/PG 3
WGK Germany	1
RTECS	RH1484000
TSCA	Yes
REACH Registrations	Active
HazardClass	3
PackingGroup	III
HS Code	29141990
Storage Class	3 - Flammable liquids
Hazard Classifications	Acute Tox. 4 Dermal Flam. Liq. 3
Safety Profile	Poison by ingestion. Moderately toxic by intraperitoned route. A sktn irritant. Flammable liquid when exposed to heat, flame, or oxidizers. To fight fire, use foam, alcohol foam. When heated to decomposition it emits acrid smoke and irritating fumes. See also ETHER and KETONES. less more
Hazardous Substances Data	111-13-7(Hazardous Substances Data)
Toxicity	Both the acute oral LD₅₀ in rats and the acute dermal LD₅₀ in rabbits exceeded 5 g/kg (Moreno, 1973). less more

Raw materials And Preparation Products

Hazard Information

Description

2-Octanone has a floral and bitter, green, fruity (unripe apple) odor with a bitter camphoraceous taste. May be synthesized by the oxidation of methyl hexyl carbinol with K2Cr2O7 and sulfuric acid; also by oxidation of 2-octanol over zinc oxide at 330 - 340°C.

Chemical Properties

2-Octanone has a floral and bitter, green, fruity (unripe apple) odor and bitter, camphoraceous taste.

Chemical Properties

Colorless liquid; pleasant odor; cam-phor taste. Insoluble in water; solublein alcohol, hydrocarbons, ether, esters, etc. Com-bustible.

Occurrence

Reported found in apple, apricot, banana, cranberry, grape, raisin, papaya, peach, raspberry, strawberry, leek, peas, clove, wheat bread, many cheeses, butter, milk, cooked egg, yogurt, caviar, fatty fish, meats, beer, hop oil beer, cognac, rum, grape wines, cocoa, coffee, tea, roasted filberts and peanuts, pecans, potato chips, oats, soybean, olive, beans, walnut, trassi, mushroom, fig, rice, buckwheat, quince, sweet corn, corn oil, malt, wort, krill, Bourbon vanilla, mountain papaya, shrimp, crab, crayfish, clam, truffle, maté and mastic gum oil.

Definition

ChEBI: A methyl ketone that is octane substituted by an oxo group at position 2.

Preparation

By oxidation of methyl hexyl carbinol with K2Cr2O7 and sulfuric acid; also by oxidation of 2-octanol over zinc oxide at 330 to 340°C.

Production Methods

2-Octanone can be produced by oxidation of methyl hexyl carbinol, 2-octanol, or 1-octene or by reductive condensation of acetone with pentanol. Commercial samples can have a purity of 98%.

Aroma threshold values

Detection: 41 to 62 ppb

Taste threshold values

Taste characteristics at 10 ppm: dairy, waxy, cheese, woody, mushroom and yeast.

Synthesis Reference(s)

The Journal of Organic Chemistry, 56, p. 5924, 1991 DOI: 10.1021/jo00020a040
Tetrahedron Letters, 26, p. 2107, 1985 DOI: 10.1016/S0040-4039(00)94791-9

General Description

2-Octanone is a volatile flavor compound reported to be found in blue cheese, acerola fruit, blue crab and cray fish.

Industrial uses

Methyl n-hexyl ketone is used as solvent for vinyl compounds and dyes and is suitable for dispersing dyes in light-weight petroleum oils for newsprint inks.

Toxics Screening Level

The initial threshold screening level (ITSL) for 2-octanon~ (also known as methyl hexyl ketone) is being established at 7 μg/m3 based on an annual averaging time.

Material Safety Data Sheet(MSDS)

Questions And Answer

Spectrum Detail

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111-13-7

Chemical Properties

Safety Data

Raw materials And Preparation Products

Raw materials

Hazard Information

Description

Chemical Properties

Chemical Properties

Occurrence

Definition

Preparation

Production Methods

Aroma threshold values

Taste threshold values

Synthesis Reference(s)

General Description

Industrial uses

Toxics Screening Level

Material Safety Data Sheet(MSDS)

Questions And Answer

Synthesis

References

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

Related Products