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2-Octanone

CAS：111-13-7
MW:128.21204
MF：C8H16O

2-octanone is a kind of natural ketone found in many sources such as coco, baked peanuts, potato, cheese, beer, banana and oranges. It can be used as a flavor and fragrance ingredient. It is used in the field of fiber, medicine, pesticides and spices for the synthesis of fiber oil, defoamer and the preparation of surfactants, coal flotation agent. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-Octanone

1.2 Synonyms: 1-methoxy-hexane; 2-OCTANONE OEKANAL; 2-OCTANONE, STANDARD FOR GC; 2-Oxooctane; 4-01-00-03339; EINECS 203-837-1; Ether,hexyl methyl; femanumber2802; Hexane,1-methoxy; Hexyl methyl ketone; hexylmethyl ether; methoxyhexane; Methyl hexyl ether; methyl hexyl ketone; methyl n-hexyl ketone; Methyl-n-Hexyl ether; MFCD00009540; n-C6H13COCH3; n-Hexyl Methyl Ether; n-Hexyl methyl ketone; octan-2-; Octan-2-one; octane 2-oxide; UNII-J2G84H29AF;

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1.3 CAS No.: 111-13-7

1.4 CID: 8093

1.5 EINECS: 203-837-1

1.6 Molecular Formula: C8H16O

1.7 Inchi: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

1.8 InChkey: ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCC(=O)C

1.10 Isomers Smiles: CCCCCCC(=O)C

2. Properties

2.1 Vapour pressure: 4.4 (Air = 1)

2.2 Solubility: 0.9g/l

2.3 VaporDensity: 4.4 (Air = 1)

2.4 Appearance: colourless to pale yellow liquid with an apple-like odour

2.5 Atmospheric OH Rate Constant: 1.10e-11 cm3/molecule*sec

2.6 Storage: Ambient temperatures.

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

2.8 Color/Form: Colorless liquid

2.9 Decomposition: When heated to decomposition it emits acrid smoke and irritating fumes.

2.10 Heat of Combustion: -1207.01 at 25 °C (liquid), standard state

2.11 Heat of Vaporization: 12.4/dyne cm at 25 °C

2.12 HenrysLawConstant: 1.88e-04 atm-m3/mole

2.13 Odor: FATTY, GREEN CHEESE AROMA

2.14 Odor Threshold: 1,304 mg/cu m = 248 ppm

2.15 Water Solubility: 0.9 g/L

2.16 Spectral Properties: Index of refraction: 1.41512 at 20 degC/D
IR: 7599 (Coblentz Society Spectral Collection)
1H NMR: 7561 (Sadtler Research Laboratories Spectral Collection)
MASS: 53589 (NIST/EPA/MSDC Mass Spectral database, 1990 version); 568 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Raman: 169 (Sadtler Research Laboratories Spectral Collection)

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2.17 Stability: Stable. Incompatible with strong oxidizing agents. Flammable.

2.18 StorageTemp: Sealed in dry,2-8°C

3. Use and Manufacturing

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

3.2 Description: 2-Octanone has a floral and bitter, green, fruity (unripe apple) odor and bitter, camphoraceous taste. Colorless liquid; pleasant odor; cam-phor taste. Insoluble in water; solublein alcohol, hydrocarbons, ether, esters, etc. Com-bustible.ChEBI: A methyl ketone that is octane substituted by an oxo group at position 2.2-octanone is a kind of natural ketone found in many sources such as coco, baked peanuts, potato, cheese, beer, banana and oranges. It can be used as a flavor and fragrance ingredi

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3.3 Produe Method: 2-Octanone can be produced by oxidation of methyl hexylcarbinol, 2-octanol, or 1-octene or by reductive condensationof acetone with pentanol. Commercial samples can have apurity of 98%.

3.4 Usage: Perfumes, high-boiling solvent, especiallyfor epoxy resin coatings, leather finishes, flavor-ing, odorant, antiblushing agent for nitrocelluloselacquers.

4. Safety and Handling

4.1 Exposure Standards and Regulations: 2-Octanone is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.

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4.2 Octanol/Water Partition Coefficient: log Kow = 2.37

4.3 Other Preventative Measures: SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

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4.4 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

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4.5 Fire Fighting Procedures: To fight fire, use foam, alcohol foam.
Alcohol foam.

4.6 FirePotential: Flammable liquid when exposed to heat, flame, or oxidizers.

4.7 Safety Profile: Poison by ingestion.Moderately toxic by intraperitoned route. Asktn irritant. Flammable liquid whenexposed to heat, flame, or oxidizers. Tofight fire, use foam, alcohol foam. Whenheated to decomposition it emits acridsmoke and irritating fumes. See alsoETHER and KETONES. 2-Octanone Preparation Products And Raw materials Raw materials

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4.8 Formulations/Preparations: ASSAY: 98% MINIMUM

4.9 Protective Equipment and Clothing: 2-Octanone has a relatively low toxicity. Direct skin contact may cause defatting and irritation of the skin. Inhalation may produce mild symptoms of eye, nose, and throat irritation at low concentrations, and may cause /CNS depression/ at high concentrations.

4.10 Report: Reported in EPA TSCA Inventory.

4.11 Skin, Eye, and Respiratory Irritations: 2-Octanone has a relatively low toxicity. Direct skin contact may cause defatting and irritation of the skin. Inhalation may produce mild symptoms of eye, nose, and throat irritation at low concentrations, and may cause /CNS depression/ at high concentrations.

4.12 Safety: Hazard Codes: Xn
Risk Statements: 21-10
R21:Harmful in contact with skin.
R10:Flammable.
Safety Statements: 36/37-16
S36/37:Wear suitable protective clothing and gloves.
S16:Keep away from sources of ignition.
RIDADR: UN 1224 3/PG 3
WGK Germany: 1
RTECS: RH1484000
HS Code: 29141990
Poison by ingestion. Moderately toxic by intraperitoneal route. A skin 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.

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4.13 Specification: 2-Octanone , its cas register number is 111-13-7. It also can be called Hexyl methyl ketone ; Methyl hexyl ketone ; Methyl n-hexyl ketone ; UNII-J2G84H29AF ; n-Hexyl methyl ketone .

4.14 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	800mg/kg (800mg/kg)	"Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982.
mouse	LD50	oral	3824mg/kg (3824mg/kg)	Toxicology Letters. Vol. 30, Pg. 13, 1986.
mouse	LD50	unreported	1600mg/kg (1600mg/kg)	Journal of Medicinal Chemistry. Vol. 19, Pg. 1257, 1976.
rabbit	LD50	skin	1337mg/kg (1337mg/kg)	Kodak Company Reports. Vol. #901875,
rat	LC50	inhalation	> 2132ppm/6H (2132ppm)	Kodak Company Reports. Vol. #901875,
rat	LD50	intraperitoneal	800mg/kg (800mg/kg)	"Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982.
rat	LD50	oral	3089mg/kg (3089mg/kg)	Kodak Company Reports. Vol. #901875,

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

gas

IR : liquid film

SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-450 CM-1)

VAPOR (18 MICROLITER AT 180 C)

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

111-13-7Total: 155 Synthesis Route

78-92-2 109 Suppliers

111-13-7 132 Suppliers

111-66-0 32 Suppliers

111-13-7 132 Suppliers

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8. Precursor and Product

precursor:

78-92-2

111-66-0

629-05-0

557-35-7

111-65-9

628-61-5

937-94-0

product:

628-44-4

111-14-8

629-05-0

142-92-7

75-47-8

4128-31-8

119-89-1

584-92-9

706-14-9

585-25-1

9. Computed Properties

Molecular Weight：128.21204g/mol
Molecular Formula：C₈H₁₆O
Compound Is Canonicalized：True
XLogP3-AA：128.120115130
Monoisotopic Mass：128.120115130
Complexity：76.6
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：：9
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: 2-Octanone is used in perfumes, high-boiling solvent, especially for epoxy resin coatings and in leather finishes. It is used in flavoring, odorant. It can act as antiblushing agent for nitrocellulose lacquers.

Merck: 14,4711

BRN: 635843

Description: 2-octanone is a kind of natural ketone found in many sources such as coco, baked peanuts, potato, cheese, beer, banana and oranges. It can be used as a flavor and fragrance ingredient. It is used in the field of fiber, medicine, pesticides and spices for the synthesis of fiber oil, defoamer and the preparation of surfactants, coal flotation agent.

View all

References: [1]Bangs, William E., and G. A. Reineccius. "Influence of Dryer In feed Matrices on the Retention of Volatile Flavor Compounds During Spray Drying." Journal of Food Science 47.1(1982):254-259. Kida, T, et al. "New cleavable surfactants derived from glucono-1,5-lactone. " Journal of the American Oil Chemists’ Society 71.7(1994):705-710.
[2]Tan, Guan Huat, and Lukman Bola Abdulra'uf. "Recent developments and applications of microextraction techniques for the analysis of pesticide residues in fruits and vegetables." Pesticides-Recent Trends in Pesticide Residue Assay. InTech, 2012.

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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.

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Uses: Perfumes, high-boiling solvent, especiallyfor epoxy resin coatings, leather finishes, flavor-ing, odorant, antiblushing agent for nitrocelluloselacquers.

Uses: 2-Octanone may be used as an analytical reference standard for the quantification of the analyte in sugar-cane spirits and rum samples and whey protein concentrate using chromatography based techniques.

11. Toltal 117 Suppliers View more

Baoji Guokang Healthchem co.,ltd

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2-Octanone suppliers in ChinaCAS NO.: 111-13-7

Hebei Yanxi Chemical Co.,Ltd

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Wuhan Fortuna Chemical Co., Ltd.

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Factory Supply 2-octanone(Methyl Hexyl Ketone)

Amitychem Corporation

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Hangzhou KieRay Chem Co., Ltd.

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Tel: Update Time:2024/06/06

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12. Related Questions

: What is the basic information about 2-Octanone? 中文名称 2-Octanone 英文名称 2-octanone 中文别名甲基己基甲酮;己基甲基酮;2-辛酮;甲己酮;正己基甲基甲酮; 英文别名 methoxyhexane;n-hexyl methyl ketone;2-Octanone;octan-2-one;octane 2-oxide; CAS号 111-13..

13. Realated Product Infomation