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trans-2-Hexenal

HCID 178804911
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Grundinformationen

CAS
85761-70-2
Standard-SMILES
CCC/C=C/C=O
InChIKey
MBDOYVRWFFCFHM-SNAWJCMRSA-N
Summenformel
C6H10O
Durchschnittliche Molmasse
98,14 g/mol

Überblick

(2E)-hexenal is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as an antibacterial agent, a flavouring agent and a plant metabolite.

Namen und Bezeichner

Bevorzugter Name
trans-2-Hexenal
IUPAC
(E)-hex-2-enal
Englischer Name
(E)-2-hexenal
Summenformel
C6
Molmasse
0

Namen und Synonyme

trans-2-Hexenal6728-26-3(E)-2-HEXENAL2-trans-Hexenal2-Hexenal, (2E)-FEMA No. 256069JX3AIR1IRefChem:1100222229-778-12-HEXENALHex-2-enal(E)-Hex-2-enal
Weitere Namen anzeigen
Leaf aldehydetrans-2-Hexen-1-al505-57-7trans-Hex-2-enalbeta-Propyl acrolein2-Hexenal, (E)-Hexylenic aldehyde(2E)-2-Hexenal

Datenbank-Bezeichner

CAS
85761-70-2
ChEMBL
CHEMBL2228570
ChEBI
CHEBI:28913
UNII
69JX3AIR1I
EC Number
208-014-0、229-778-1
Nikkaji
J36.838E、J49.433J

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,5
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
3
Schwere Atome
7
Formalladung
0
Komplexität
64,6

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Other Classes -> Aldehydes

Other Classes -> Aldehydes

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (2-Hexenal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.841-0.848
Flavoring Agents · 2 Einträge

EU Flavoring substances

EU Flavoring substances

Solubility · 2 Einträge

Soluble in propylene glycol and most fixed oils; Very slightly soluble in water

Soluble (in ethanol)

Boiling Point · 2 Einträge

47.00 °C. @ 17.00 mm Hg

47 °C (17mm Hg)

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H226 (96.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P316, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1801 reports by companies from 29 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 0.7% (1 of 150) of reports.

Danger

Gefahrenhinweise

Regulatory Information · 6 Einträge

Chemical: 2-Hexenal

Chemical: 2-Hexenal, (E)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Regulation (EC) No 1831/2003 (amended)

2-Hexenal, (2E)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Hexenal, (2E)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 27-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/25168

Other Safety Information · 2 Einträge

IMAP assessments - 2-Hexenal: Human health tier II assessment

IMAP assessments - 2-Hexenal: Human health tier II assessment

Hazards Summary · 2 Einträge

Safe when used as a flavoring agent in food; [JECFA] See 2-Pentenal and 2,4-Hexadienal.

Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; May cause skin sensitization; Harmful by ingestion; Toxic by skin absorption; [Sigma-Aldrich MSDS]

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesUremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces.
Cellular LocationsCytoplasm

Verwendung und Herstellung

Uses · 4 Einträge

Used as flavoring agent or adjuvant; [FDA]

Product of lipid peroxidation in the rat liver; a green odor chemical. [ChemIDplus] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]

Concentrations in cosmetic products in the EU can not exceed 0.002%, based on sensitization reactions observed at 0.2% but not at 0.02%; [EC: SCCNFP]

Naturally produced by the body (endogenous).

U.S. Production2023: 75,000 - <100,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards · 6 Einträge

2-Hexenal

2-Hexenal; trans-2-Hexenal; 2-Hexenal, (E)-; Hexen-2-al; Hex-2-enal; Leaf aldehyde; beta-Propyl acrolein; cis-2-Hexenal; 2-Hexenal, (Z)-

IFRA_STD_039.pdf

51

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Household ProductsInformation on 15 consumer products that contain Trans-2-Hexenal in the following categories is provided:
Use Classification · 5 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Zugehörige Reaktionen

0
Reaktionsaufzeichnung erstellen

Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.

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Vapor Pressure · 2 Einträge

6.6 [mmHg]

6.6 [mmHg]

Refractive Index1.443-1.449
Physical Description · 3 Einträge

CBI; Liquid

Clear light yellow liquid; [Sigma-Aldrich MSDS]

Pale yellow to colourless oily liquid; Strong fruity, green, vegetable-like aroma

Physikochemische Eigenschaften

Geruch (Odor)
0.1 % · at 0.10 % in dipropylene glycol. green leafy
Geruchsart
green
LogP
1.79 · 1.79
Peroxide Forming Chemical · 3 Einträge

2-Hexenal

D*: Other compounds that may form peroxides

Bretherick's

Hazard Classes and Categories · 4 Einträge

Flam. Liq. 3 (96.6%)

Flam. Liq. 3 (99.3%)

Acute toxicity (ingestion) - category 4

Acute toxicity (ingestion) - category 4

Toxikologische Informationen

TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.
Health EffectsChronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Exposure RoutesEndogenous, Ingestion, Dermal (contact)
Toxicity Summary · 1 Eintrag

Uremic toxins such as 2-Hexenal are actively transported into the kidneys via organic ion transporters (especially OAT3). Increased levels of uremic toxins can stimulate the production of reactive oxygen species. This seems to be mediated by the direct binding or inhibition by uremic toxins of the enzyme NADPH oxidase (especially NOX4 which is abundant in the kidneys and heart) (A7868). Reactive oxygen species can induce several different DNA methyltransferases (DNMTs) which are involved in the silencing of a protein known as KLOTHO. KLOTHO has been identified as having important roles in anti-aging, mineral metabolism, and vitamin D metabolism. A number of studies have indicated that KLOTHO mRNA and protein levels are reduced during acute or chronic kidney diseases in response to high local levels of reactive oxygen species (A7869).

Signs and Symptoms · 1 Eintrag

As a uremic toxin, this compound can cause uremic syndrome. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Heart problems, such as an irregular heartbeat, inflammation in the sac that surrounds the heart (pericarditis), and increased pressure on the heart can be seen in patients with uremic syndrome. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 3 Einträge

Other (requires additional information)

2-Hexenal: ACTIVE

2-Hexenal, (2E)-: ACTIVE

Restriction Limits in the Finished Product (%) · 6 Einträge

0.0014 [Products applied to the lips]

0.00041 [Products applied to the axillae]

0.0083 [Products applied to the face/body using fingertips]

0.0077 [Products related to fine fragrances]

0,0020 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0,0020 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

Anbieter1 Anbieter

Chemical sources Association Inc—