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TRANS-2-HEXENYL ACETATE

CAS：2497-18-9
MW:142.198
MF：C8H14O2

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. 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: 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: 233-223-9; 219-680-7

1.6 Molecular Formula: C8H14O2

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 InChkey: 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 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 Description

2-Hexen-1-yl acetate has a pleasant, fruity odor and corresponding taste. clear colorless to slightly yellow liquid (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.

Colourless to pale yellow liquid; Powerful green, fruity aroma

(E)-hex-2-enyl acetate is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol.

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3.2 Methods of Manufacturing: It is formed by esterification of trans-2-vinyl alcohol and acetic acid.

4. Safety and Handling

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

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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

skn-rbt 500 mg/24H MOD

FCTXAV Food and Cosmetics Toxicology. 17 (1979),793.

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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

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

2497-18-9Total: 22 Synthesis Route

928-95-0 70 Suppliers

2497-18-9 52 Suppliers

764-60-3 27 Suppliers

2497-18-9 52 Suppliers

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8. Precursor and Product

precursor:

35926-04-6

4798-44-1

928-95-0

592-41-6

27829-72-7

2305-21-7

764-60-3

92315-15-6

56922-75-9

34686-76-5

product:

75-07-0

35926-04-6

123-38-6

77517-66-9

89268-72-4

4417-81-6

81586-82-5

131543-46-9

123-72-8

5371-49-3

38363-29-0

9. Computed Properties

Molecular Weight：142.198g/mol
Molecular Formula：C₈H₁₄O₂
Compound Is Canonicalized：True
Exact Mass：2
XLogP3-AA：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==

10.Other Information

BRN: 1721851

Chemical Properties: clear colorless to slightly yellow liquid

毒性: GRAS(FDA，§172．515；FEMA)。‘

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.

Chemical Properties: 2-Hexen-1-yl acetate has a pleasant, fruity odor and corresponding taste.

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.

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.

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Preparation: By heating at the boil, 1-bromohexen-2-ol with sodium acetate and acetic acid.

Taste threshold values: Taste characteristics at 10 ppm: sweet, green, fresh and fruity with a waxy apple background.

Manufacturing Info: 2-Hexen-1-ol, 1-acetate, (2E)-: ACTIVE

Use Classification: Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

11. Toltal 51 Suppliers View more

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12. Related Questions

: What is TRANS-2-HEXENYL ACETATE and how is it used?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..; What is TRANS-2-HEXENYL ACETATE and how is it synthesized?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..

13. Realated Product Infomation