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Hexyl acetate

CAS：142-92-7
MW:144.21144
MF：C8H16O2

Hexyl acetate has a pleasant fruity odor and bittersweet tastesuggestive of pear. May be synthesized from n-hexyl alcohol and excess acetic anhydride at the boil or with an excess of acetic acid in the presence of concentrated sulfuric acid. 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: Hexyl acetate

1.2 Synonyms: 1-Hexanol acetate; 1-Hexyl acetate; 1-Hexylethanoate; Acetic acid hexyl; Acetic Acid Hexyl Ester; Acetic acid n-hexyl ester; Acetic acid, hexyl ester; Exceed 600; Hexvl acetate; HEXYL ACETATE, NATURAL; Hexyl alcohol, acetate; Hexyl ester acetic acid; Hexyl ethanoate; Hexylacetat; HEXYLACETATE WITH GC; HEXYLACETATE(SG); n-Hexyl acetate; n-Hexyl ethanoate; NSC 7323; ZED-N 60;

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1.3 CAS No.: 142-92-7

1.4 CID: 8908

1.5 EINECS: 205-572-7

1.6 Molecular Formula: C8H16O2

1.7 Inchi: InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

1.8 InChkey: AOGQPLXWSUTHQB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCOC(=O)C

1.10 Isomers Smiles: CCCCCCOC(=O)C

2. Properties

2.1 Solubility: 0.4g/l

2.2 Appearance: colorless liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Hexyl acetate has a pleasant fruity, apple, cherry, pear, floral odor and bittersweet taste suggestive of pear.

2.5 Color/Form: COLORLESS LIQUID

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

2.7 HenrysLawConstant: 5.30e-04 atm-m3/mole

2.8 Odor: Sweet-fruity, pearl-like odor

2.9 Odor Threshold: 0.0018ppm

2.10 Water Solubility: immiscible

2.11 Spectral Properties: INDEX OF REFRACTION: 1.4092 @ 20 DEG C/D; SADTLER REFERENCE NUMBER: 4574 (IR, PRISM); 10946 (IR, GRATING)
INDEX OF REFRACTION: 1.4092 AT 20 DEG C
IR: 4799 (Coblentz Society Spectral Collection)
NMR: 217 (Sadtler Research Laboratories Spectral Collection)
MASS: 800 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

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2.12 Stability: Stable under normal temperatures and pressures.

2.13 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: The acetate ester of hexan-1-ol.

3.2 Description: Hexyl acetate has a pleasant fruity, apple, cherry, pear, floral odor and bittersweet taste suggestive of pear. Hexyl Acetate is a liquid with asweet-fruity, pear-like odor. It is present in a number of fruits and alcoholic beveragesand is used in fruit aroma compositions. clear colorless to pale yellowish liquidChEBI: The acetate ester of hexan-1-ol.Hexyl acetate has a pleasant fruity odor and bittersweet tastesuggestive of pear. May be synthesized from n-hexyl alcohol and excess ac

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3.3 Produe Method: n-Hexyl acetate is prepared from n-hexyl alcohol and excessacetic anhydride or with an excess of acetic acid andconcentrated sulfuric acid . Its is also prepared fromprimary and sec-hexyl alcohols . It is produced by Aldrich Chemical Corp., Milwaukee, WI,and Penta Manufacturing Co., Fairfield, NJ .

3.4 Usage: Hexyl Acetate is a flavouring agent due to its fruity odor and it is naturally present in many fruits and alcoholic beverages.

4. Safety and Handling

4.1 Exposure Standards and Regulations: 121.1164

4.2 Fire Hazard: Special Hazards of Combustion Products: Vapor may travel considerable distance to a source of ignition and flash back. Container explosion may occur under fire conditions. Forms explosive mixtures in air. Hexyl acetate Preparation Products And Raw materials Preparation Products

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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.
If material not on fire and not involved in fire: keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock-down vapors.
Avoid breathing vapors. Keep upwind. Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.
If material leaking (not on fire) consider evacuation from downwind area based on amount of material spilled, location and weather conditions. /hexyl acetate, flammable liquid, n.o.s./

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4.4 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

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4.5 Fire Fighting Procedures: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical or carbon dioxide.

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4.6 FirePotential: ...FLAMMABLE BUT...VAPOR PRESSURE /IS/...LOW &, UNLESS.../IT IS/ HEATED.../IT IS/ UNLIKELY TO PRODUCE FLAMMABLE CONCN OF VAPOR. /ACETATES/

4.7 Protective Equipment and Clothing: IRRITATION TO RESPIRATORY PASSAGES. IRRITATES EYES.

4.8 Skin, Eye, and Respiratory Irritations: IRRITATION TO RESPIRATORY PASSAGES. IRRITATES EYES.

4.9 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :: AI0875000

CHEMICAL NAME :: Acetic acid, hexyl ester

CAS REGISTRY NUMBER :: 142-92-7

BEILSTEIN REFERENCE NO. :: 1747138

LAST UPDATED :: 199701

DATA ITEMS CITED :: 6

MOLECULAR FORMULA :: C8-H16-O2

MOLECULAR WEIGHT :: 144.24

WISWESSER LINE NOTATION :: 6OV1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,359,1986

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,359,1986 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 41500 uL/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 28,313,1974

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: >5 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,913,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6657 No. of Facilities: 837 (estimated) No. of Industries: 4 No. of Occupations: 7 No. of Employees: 4038 (estimated) No. of Female Employees: 1755 (estimated)

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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

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

142-92-7Total: 55 Synthesis Route

111-13-7 132 Suppliers

142-92-7 75 Suppliers

142-83-6 43 Suppliers

142-92-7 75 Suppliers

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8. Precursor and Product

precursor:

111-13-7

928-95-0

5363-64-4

5405-58-3

142-83-6

5048-26-0

111-27-3

52390-72-4

product:

592-41-6

4305-26-4

77304-63-3

84077-91-8

13777-63-4

84077-92-9

84077-90-7

34316-64-8

66-25-1

40200-18-8

7501-79-3

9. Computed Properties

Molecular Weight：144.21144g/mol
Molecular Formula：C₈H₁₆O₂
Compound Is Canonicalized：True
XLogP3-AA：144.115029749
Monoisotopic Mass：144.115029749
Complexity：89.3
Rotatable Bond Count：6
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：26.3
Heavy Atom Count：：10
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：AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: n-Hexyl acetate exhibits antimicrobial activity and can be used to improve the safety of minimally processed fruits. It is a fruity smelling fluid used as flavoring agent or in perfumes. It is a green leaf volatile from cabbage Brassica oleracea var. capitata L. It is used as plasticizers.

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12. Related Questions

: What are the applications of Hexyl acetate?Background and overview[1][2] Hexyl acetate is a natural product found in apples and European strawberries. Colorless transparent oily liquid. It has a pear and apple-like aroma. It has pear-like sour..

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