3D Mol Similar

4-HEXEN-3-ONE

: Iupac Name：hex-4-en-3-one; CAS No.: 2497-21-4; Molecular Weight：98.145; Modify Date.: 2022-11-29 09:30; Introduction:
4-HEXEN-3-ONE, with the chemical formula C6H10O and CAS registry number 2497-21-4, is a compound known for its applications in various industries. This colorless liquid, also referred to as 4-Hexenone, is characterized by its unsaturated carbon chain and ketone functional group. It is commonly used as a flavoring agent in food and beverages, providing a fruity and green aroma. Additionally, 4-HEXEN-3-ONE is utilized in the production of fragrances, where it contributes to the creation of floral and fruity scents. Its versatile nature and pleasant odor make it a valuable ingredient in the fragrance and flavor industry.
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1. Names and Identifiers

: 1.1 Name; 4-HEXEN-3-ONE; 1.2 Synonyms; (4E)-4-Hexen-3-one (4E)-Hex-4-en-3-one (E)-4-hexene-3-one (E)-hex-4-en-3-one (E)-hex-4-ene-3-one 2-Hexen-4-one 2-Hexene-4-one 4-Hexen-3-one, (4E)- 4-Hexen-3-one,predominantly trans 4-HEXENE-3-ONE E-4-hexen-3-one EINECS 219-681-2 Ethyl 1-propenyl ketone FEMA 3352 hex-4-en-3-one Hexen-3-one, predoMinantly hexene-4-one-3 MFCD00010631 NSC 245483 trans 4-hexen-3-one trans-hex-4-en-3-one; View all

1.3 CAS No.: 2497-21-4

1.4 CID: 17244

1.5 EINECS(EC#): 219-681-2

1.6 Molecular Formula: C6H10O (isomer)

1.7 Inchi: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3

1.8 InChIkey: FEWIGMWODIRUJM-UHFFFAOYSA-N

1.9 Canonical Smiles: CCC(=O)C=CC

1.10 Isomers Smiles: CCC(=O)C=CC

2. Properties

2.1 Density: 0.829 g/cm³

2.1 Melting point: -71.05°C (estimate)

2.1 Boiling point: 135℃

2.1 Refractive index: n20/D 1.44(lit.)

2.1 Flash Point: 34.4 °C

2.1 Precise Quality: 98.07320

2.1 PSA: 17.07000

2.1 logP: 1.54160

2.1 Appearance: Colourless to yellow liquid; pugent, acrid, metallic odour

2.2 Storage: Store at -20°C.

2.3 Chemical Properties: 4-Hexene-3-one has a pungent, acrid, metallic, ethereal odor

2.4 Water Solubility: slightly soluble in water; soluble in oil

2.5 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Methods of Manufacturing: It is formed by hydration of 4-hexene-2-yne in H2SO4-HgSO4 aqueous solution. It is formed by catalytic hydrogenation of 2-hexene-5-yn-4-one in methanol with Pd-CaCO3 as a catalyst.

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R10

4.1 Safety Statements: 16-26-36/37/39

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H302-H315-H319-H335

4.1 RIDADR: UN 1224

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: MP8659900

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Safety Information of 4-Hexen-3-one (CAS NO.2497-21-4):
Hazard Codes: Xn
Risk Statements: 10-22-36/37/38
R10:Flammable
R22:Harmful if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 16-26-36/37/39
S16:Keep away from sources of ignition
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 1224 3/PG 3
WGK Germany: 3
RTECS: MP8659900
HazardClass: 3
PackingGroup III
Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

4.3 Specification: 4-Hexen-3-one with CAS Registry Number of 2497-21-4 is clear colorless to yellow liquid, also known as 2-Hexen-4-one ; 2-Hexene-4-one ; 4-Hexene-3-one ; FEMA No. 3352 ; NSC 245483 .

4.4 Toxicity

orl-mus LD50:780 mg/kg

DCTODJ Drug and Chemical Toxicology. 3 (1980),249.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H302 Harmful if swallowed
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. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
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. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
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

6. NMR Spectrum

Predict 1H proton NMR

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

2497-21-4Total: 1 Synthesis Route

556-56-9 23 Suppliers

107-12-0

2497-21-4 25 Suppliers

24253-30-3

Literatures:
Coppens Bulletin des Societes Chimiques Belges, 1929 , vol. 38, p. 310,314
Yield: ~%

8. Other Information

8.0 Storage Conditions: It is formed by hydration of 4-hexene-2-yne in H2SO4-HgSO4 aqueous solution. It is formed by catalytic hydrogenation of 2-hexene-5-yn-4-one in methanol with Pd-CaCO3 as a catalyst.

9. Computational chemical data

Molecular Weight: 98.145g/mol
Molecular Formula: C₆H₁₀O
Compound Is Canonicalized: True
XLogP3-AA: 1.2
Exact Mass: 98.073164938
Monoisotopic Mass: 98.073164938
Complexity: 82.2
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 17.1
Heavy Atom Count: 7
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 1
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAEgAAAAAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

How to Prepare 4-Hexen-3-One from 4-Hydroxy-3-Hexanone Feb 03 2020
Background and Overview[1] 4-Hexen-3-One is a unique flavoring agent (China GB2760-2007) primarily used in the production of rum, vanilla, and horseradish flavorings. The dehydration reaction of hydro..

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4-HEXEN-3-ONE