CAS 1335-39-3 trans-2-Hexenal (HCID 5281168)

概要

(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.

名称と識別子

優先名称: trans-2-Hexenal
IUPAC: (E)-hex-2-enal
英語名: Hexenal
分子式: C6H10O
分子量: 98.143

名称と別名

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

名称をさらに表示

Leaf aldehydetrans-2-Hexen-1-al505-57-7trans-Hex-2-enalbeta-Propyl acrolein2-Hexenal, (E)-Hexylenic aldehyde(2E)-2-Hexenal

データベース識別子

CAS: 1335-39-3、505-57-7、6728-26-3
PubChem CID: 5281168
DTXSID: DTXSID1041425
ChEMBL: CHEMBL2228570
ChEBI: CHEBI:28913
UNII: 69JX3AIR1I
EC Number: 208-014-0、229-778-1
Nikkaji: J36.838E、J49.433J

物性

構造計算による物性

XLogP: 1.5
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 64.6

実験および物理化学的性質

Chemical Classes · 2 件

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

物理化学的性質

EPAの化学物質情報: Hexenal (1335-39-3)

安全と法規制

GHS分類

GHS Classification · 6 件

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

危険有害性情報

Regulatory Information · 6 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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 件

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

Hazards Summary · 2 件

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]

Peroxide Forming Chemical · 3 件

2-Hexenal

D*: Other compounds that may form peroxides

Bretherick's

Hazard Classes and Categories · 4 件

Flam. Liq. 3 (96.6%)

Flam. Liq. 3 (99.3%)

Acute toxicity (ingestion) - category 4

毒性情報

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 件

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 件

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.

安全データ

tsca: TSCA listed

化学と産業

薬理情報

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

用途と製造

Uses · 4 件

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 件

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