Hexyl acetate
- Iupac Name：hexyl acetate
- CAS No.: 142-92-7
- Molecular Weight：144.21144
- Modify Date.: 2022-11-10 22:19
- Introduction: 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.
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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(EC#)
- 205-572-7
- 1.6 Molecular Formula
- C8H16O2 (isomer)
- 1.7 Inchi
- InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
- 1.8 InChIkey
- AOGQPLXWSUTHQB-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCCCCOC(=O)C
- 1.10 Isomers Smiles
- CCCCCCOC(=O)C
2. Properties
- 2.1 Density
- 0.871
- 2.1 Melting point
- -80℃
- 2.1 Boiling point
- 168-170℃
- 2.1 Refractive index
- 1.407-1.411
- 2.1 Flash Point
- 43℃
- 2.1 Precise Quality
- 144.11500
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.12980
- 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)
- 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 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 .
- 3.3 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 Symbol
- GHS02;
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R10
- 4.1 Safety Statements
- S16
- 4.1 Exposure Standards and Regulations
- 121.1164
- 4.2 Packing Group
- III
- 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
- 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./ - View all
- 4.4 Hazard Class
- 3
- 4.4 Hazard Declaration
- H226
- 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.
- 4.5 RIDADR
- UN 3272 3/PG 3
- 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.
- 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 WGK Germany
- 1
- 4.7 RTECS
- AI0875000
- 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
7. Synthesis Route
142-92-7Total: 55 Synthesis Route
8. Other Information
- 8.0 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.
9. Computational chemical data
- Molecular Weight: 144.21144g/mol
- Molecular Formula: C8H16O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 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. Question & Answer
-
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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