TRANS-2-HEXENYL ACETATE
- Iupac Name：[(E)-hex-2-enyl] acetate
- CAS No.: 2497-18-9
- Molecular Weight：142.198
- Modify Date.: 2022-11-29 09:34
- Introduction: trans-2-Hexen-l-yl acetate has a pleasant, fruity odor and corresponding taste. This substance may be synthesized by heating at the boil l-bromohexen-2 -ol with sodium acetate and acetic acid.
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1. Names and Identifiers
- 1.1 Name
- TRANS-2-HEXENYL ACETATE
- 1.2 Synonyms
(2E)-2-Hexen-1-yl acetate (2E)-2-Hexenyl acetate (2E)-Hex-2-en-1-yl acetate (2E)-HEXENYL ACETATE (E)-2-hexen-1-yl acetate (E)-2-Hexen-1-ylacetate (E)-2-Hexenyl acetate (e)-2-hexenylacetate (E)-Aceticacidhex-2-enylester (E)-Hex-2-en-1-ylacetate (E)-hex-2-enyl acetate 2-Hexen-1-ol, acetate 2-Hexen-1-ol, acetate, (2E)- 2-Hexen-1-ol, acetate, (E)- 2-hexen-1-olacetate Acetic Acid trans-2-Hexenyl Ester E-2-hexenyl acetate E-hex-2-en-1-yl acetate EINECS 219-680-7 hex-2-enyl acetate hex-2-enylacetate MFCD00009474 RANS-2-HEXENYL ACETATE T2 HEXENYL ACETATE trans-2-hexen-1-yl acetate trans-2-hexenyl trans-2-hexenyl lactate trans-hex-2-enyl acetate
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- 1.3 CAS No.
- 2497-18-9
- 1.4 CID
- 2733294
- 1.5 EINECS(EC#)
- 233-223-9; 219-680-7
- 1.6 Molecular Formula
- C8H14O2 (isomer)
- 1.7 Inchi
- InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
- 1.8 InChIkey
- HRHOWZHRCRZVCU-AATRIKPKSA-N
- 1.9 Canonical Smiles
- CCCC=CCOC(=O)C
- 1.10 Isomers Smiles
- CCC/C=C/COC(=O)C
2. Properties
- 2.1 Density
- 0.901
- 2.1 Melting point
- -65.52°C (estimate)
- 2.1 Boiling point
- 165.5°Cat760mmHg
- 2.1 Refractive index
- 1.432
- 2.1 Flash Point
- 58.3°C
- 2.1 Precise Quality
- 142.09900
- 2.1 PSA
- 26.30000
- 2.1 logP
- 1.90580
- 2.1 Appearance
- Colourless to pale yellow liquid; Powerful green, fruity aroma
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- 2-Hexen-1-yl acetate has a pleasant, fruity odor and corresponding taste.
- 2.4 Water Solubility
- Very slightly soluble in water; Soluble in oils
- 2.5 Stability
- Stable. Combustible. Incompatible with strong bases, strong oxidizing agents.
- 2.6 StorageTemp
- Inert atmosphere,2-8°C
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- It is formed by esterification of trans-2-vinyl alcohol and acetic acid.
4. Safety and Handling
- 4.1 Symbol
- GHS02, GHS07
- 4.1 Hazard Codes
- Xi
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S26;S37/39
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 3
- 4.1 Hazard Declaration
- H226-H315-H319-H335
- 4.1 RIDADR
- UN 3272
- 4.1 Caution Statement
- P261-P305 + P351 + P338
- 4.1 WGK Germany
- 2
- 4.1 RTECS
- MP8425000
- 4.1 Report
-
Reported in EPA TSCA Inventory.
- 4.2 Safety
-
A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety information of 2-Hexen-1-ol, acetate (2497-18-9):
Hazard Codes 
Xi
Risk Statements
36/37/38 Irritating to eyes, respiratory system and skin
Safety Statements
26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39 Wear suitable protective clothing, gloves and eye/face protection
RIDADR UN 3272 3/PG 3
WGK Germany 2
RTECS MP8425000
HazardClass 3
PackingGroup III
- 4.3 Specification
-
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.
- 4.4 Toxicity
-
| 1. |
|
skn-rbt 500 mg/24H MOD
|
|
FCTXAV Food and Cosmetics Toxicology. 17 (1979),793. |
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
2497-18-9Total: 22 Synthesis Route
9. Other Information
- 9.0 BRN
- 1721851
- 9.1 Chemical Properties
- clear colorless to slightly yellow liquid
- 9.2 毒性
- GRAS(FDA，§172．515；FEMA)。‘
- 9.3 Description
- trans-2-Hexen-l-yl acetate has a pleasant, fruity odor and corresponding taste. This substance may be synthesized by heating at the boil l-bromohexen-2 -ol with sodium acetate and acetic acid.
- 9.4 Chemical Properties
- 2-Hexen-1-yl acetate has a pleasant, fruity odor and corresponding taste.
- 9.5 Chemical Properties
- (E)-2-Hexenyl Acetate occurs in many fruits and in some essential oils, for example, peppermint. It is a fresh, fruity, slightly green-smelling liquid and is used in fruit flavors.
- 9.6 Occurrence
- Reported found in Fragaria vesca and other fruits; only the trans-form is known. Also reported in apple, apple juice, apricot, bilberry, guava, peach, blackberry, strawberry fruit and jam, tomato, corn mint oil, spearmint oil, white and red wine, tea, plum, plumcot, mushroom, starfruit, mango, banana and passion fruit.
- 9.7 Preparation
- By heating at the boil, 1-bromohexen-2-ol with sodium acetate and acetic acid.
- 9.8 Taste threshold values
- Taste characteristics at 10 ppm: sweet, green, fresh and fruity with a waxy apple background.
- 9.9 Manufacturing Info
- 2-Hexen-1-ol, 1-acetate, (2E)-: ACTIVE
- 9.10 Use Classification
- Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
10. Computational chemical data
- Molecular Weight: 142.198g/mol
- Molecular Formula: C8H14O2
- Compound Is Canonicalized: True
- XLogP3-AA: 2
- Exact Mass: 142.099379685
- Monoisotopic Mass: 142.099379685
- Complexity: 116
- Rotatable Bond Count: 5
- 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: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgABAAAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
-
Introduction TRANS-2-HEXENYL ACETATE is an important organic compound belonging to the ester class. With a molecular formula of C8H14O2 and a molecular weight of 142.2, it is a colorless to pale yello..
-
Basic Information TRANS-2-HEXENYL ACETATE, also known as trans-2-Hexenyl acetate, has the CAS number 2497-18-9. Its molecular formula is C8H14O2 with a molecular weight of 142.2. It has a melting poin..
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