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645-62-5

645-62-5 Structure

645-62-5 Structure
IdentificationBack Directory
[Name]

2-ETHYL-2-HEXENAL
[CAS]

645-62-5
[Synonyms]

CKB1364
2-Ethylhexenal
2-ETHYL-2-HEXEL
2-ethyl-2-hexena
2-ethyl-2-hexanal
2-ETHYL-2-HEXENAL
2-ethylhex-2-enal
α-Ethyl-2-hexenal
2-Hexenal,2-ethyl-
3-Formylhept-3-ene
TIMTEC-BB SBB008156
2-ETHYL-2-HEXEN-1-AL
2-ethylhex-2-en-1-al
alpha-Ethyl-2-hexenal
(E)-2-ethylhex-2-enal
(2E)-2-Ethyl-2-hexenal
TRANS-2-ETHYL-2-HEXENAL
2-ETHYL-3-PROPYLACROLEIN
2-ethyl-3-propyl-acrolei
α-Ethyl-β-propylacrolein
2-Ethyl-3-propylacroleine
ETHYL-2-HEXENE-1-ALDEHYDE
ETHYL-2-HEXANE-1-ALDEHYDE
Acrolein, 2-ethyl-3-propyl-
2-ethyl-3-propylacrylaldehyde
alpha-Ethyl-beta-propylacrolein
alpha-Ethyl-beta-n-propylacrolein
2-Ethyl-2-hexenal (cis- and trans- Mixture)
2-Ethyl-2-hexenal (cis- and trans- mixture)
[EINECS(EC#)]

211-448-3
[Molecular Formula]

C8H14O
[MDL Number]

MFCD00006983
[MOL File]

645-62-5.mol
[Molecular Weight]

126.2
Chemical PropertiesBack Directory
[Appearance]

2-Ethyl-3-propyl acrolein is a colorless or yellowish liquid with a sharp, powerful, irritating odor
[Melting point ]

3.5°C (estimate)
[Boiling point ]

175°C(lit.)
[density ]

0,85 g/cm3
[FEMA ]

4612 | 2-ETHYL-2-HEXENAL
[refractive index ]

1.4490 to 1.4530
[Fp ]

68°C
[storage temp. ]

Inert atmosphere,Store in freezer, under -20°C
[Odor]

powerful odor
[Stability:]

Stable. Combustible. Incompatible with strong oxidizing agents.
[biological source]

botanical
[Henry's Law Constant]

5.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
[Major Application]

flavors and fragrances
[InChI]

InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3
[InChIKey]

PYLMCYQHBRSDND-UHFFFAOYSA-N
[SMILES]

C(=O)C(CC)=CCCC
[LogP]

2.66
[Uses]

Insecticide, organic synthesis (intermediate), warning agents, and leak detectors.
[EPA Substance Registry System]

2-Ethyl-2-hexenal (645-62-5)
Hazard InformationBack Directory
[Chemical Properties]

colourless liquid with a strong smell
[General Description]

Yellow liquid. Floats on water.
[Air & Water Reactions]

Insoluble in water.
[Reactivity Profile]

2-ETHYL-2-HEXENAL is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. 2-ETHYL-2-HEXENAL will react with oxidants.
[Health Hazard]

Vapor is irritating. Contact produces skin and eye irritation.
[Hazard]

Toxic by inhalation and ingestion; strong irritant.
[Potential Exposure]

Those workers involved in organic synthesis operations and use of this flammable and toxic aldehyde warning agent.v
[First aid]

Skin Contact: Flood all areas of body that have contacted the substance with water. Don’t wait to remove contaminated clothing; do it under the water stream. Use soap to help assure removal. Isolate contaminated clothing when removed to prevent contact by others. Eye Contact: Remove any contact lenses at once. Flush eyes well with copious quantities of water or normal saline for at least 2030 minutes. Seek medical attention. Inhalation: Leave contaminated area immediately; breathe fresh air. Proper respiratory protection must be supplied to any rescuers. If coughing, difficult breathing or any other symptoms develop, seek medical attention at once, even if symptoms develop many hours after exposure. Ingestion: If convulsions are not present, give a glass or two of water or milk to dilute the substance. Assure that the person’s airway is unobstructed and contact a hospital or poison center immediately for advice on whether or not to induce vomiting
[Shipping]

UN1988 Aldehydes, flammable, toxic, n.o.s., Hazard Class: 3; Labels: 3-Flammable liquid, 6.1-Poisonous materials, Technical Name Required
[Incompatibilities]

Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, epoxides, caustics, ammonia, and amines
[Waste Disposal]

Incineration, or dissolve in flammable solvent and spray into incinerator containing afterburner
[Definition]

ChEBI: 2-ethyl-2-hexenal is a monounsaturated fatty aldehyde that is hex-2-enal substituted by an ethyl group at position 2. It has a role as a plant metabolite, a human metabolite and a flavouring agent. It is a monounsaturated fatty aldehyde and an enal.
[Synthesis Reference(s)]

Tetrahedron Letters, 15, p. 959, 1974 DOI: 10.1016/S0040-4039(01)82378-9
[Flammability and Explosibility]

Notclassified
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Exclamation Mark (GHS07)
GHS05,GHS07
[Signal word ]

Danger
[Hazard statements ]

H315-H317-H318-H412
[Precautionary statements ]

P261-P264-P273-P280-P302+P352-P305+P351+P338
[Risk Statements ]

36/37/38
[Safety Statements ]

26-36/37/39
[RIDADR ]

1760
[WGK Germany ]

WGK 1
[RTECS ]

MP6300000
[TSCA ]

TSCA listed
[REACH Registrations]

Active
[Storage Class]

10 - Combustible liquids
[Hazard Classifications]

Aquatic Chronic 3
Eye Dam. 1
Skin Irrit. 2
Skin Sens. 1
[Hazardous Substances Data]

645-62-5(Hazardous Substances Data)
Raw materials And Preparation ProductsBack Directory
[Raw materials]

2-Heptenal, 2-ethyl--->2-Hexenal, 2-propyl--->alpha-ethylcinnamaldehyde-->2-ethyl-3-hydroxyhexanal-->1,1-Bis(p-anisyl)ethene-->2-PROPYL-2-HEPTENAL-->Benzaldehyde-->1-Butanol
[Preparation Products]

2-Ethylhexanoic acid-->2-ETHYLHEXANAL-->5-Ethyl-2-methylpyridine-->2-ETHYLCROTONALDEHYDE-->hex-2-enal-->2-Ethylhexylamine
Spectrum DetailBack Directory
[Spectrum Detail]

2-ETHYL-2-HEXENAL(645-62-5)MS
2-ETHYL-2-HEXENAL(645-62-5)1HNMR
2-ETHYL-2-HEXENAL(645-62-5)13CNMR
2-ETHYL-2-HEXENAL(645-62-5)IR1
2-ETHYL-2-HEXENAL(645-62-5)IR2
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