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(E)-2-헥세날

trans-2-Hexenal

HCID 178804911
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
85761-70-2
표준 SMILES
CCC/C=C/C=O
InChIKey
MBDOYVRWFFCFHM-SNAWJCMRSA-N
분자식
C6H10O
평균 분자량
98.14 g/mol

개요

(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.

이름 및 식별자

우선 이름
trans-2-Hexenal
IUPAC
(E)-hex-2-enal
현지명
(E)-2-헥세날
영어명
(E)-2-hexenal
분자식
C6
분자량
0

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.5
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
3
무거운 원자 수
7
형식 전하
0
복잡도
64.6

실험 및 물리화학적 성질

Chemical Classes · 2건

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 · 2건

EU Flavoring substances

EU Flavoring substances

Solubility · 2건

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

Soluble (in ethanol)

Boiling Point · 2건

47.00 °C. @ 17.00 mm Hg

47 °C (17mm Hg)

Vapor Pressure · 2건

6.6 [mmHg]

6.6 [mmHg]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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

유해성 정보

Regulatory Information · 6건

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 · 2건

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

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

Hazards Summary · 2건

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 · 3건

화학 및 산업

약리 정보

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

용도 및 제조

Uses · 4건

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 · 6건

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 · 5건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

관련 반응

0건
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화합물 노트

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Refractive Index
1.443-1.449
Physical Description · 3건

CBI; Liquid

Clear light yellow liquid; [Sigma-Aldrich MSDS]

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

물리화학적 성질

냄새
0.1 % · 디프로필렌 글리콜 중 0.10%. 녹색 잎이 많은
냄새 유형
녹색
LogP
1.79 · 1.79

2-Hexenal

D*: Other compounds that may form peroxides

Bretherick's

Hazard Classes and Categories · 4건

Flam. Liq. 3 (96.6%)

Flam. Liq. 3 (99.3%)

Acute toxicity (ingestion) - category 4

Acute toxicity (ingestion) - category 4

독성 정보

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 · 1건

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 · 1건

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).

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 3건

Other (requires additional information)

2-Hexenal: ACTIVE

2-Hexenal, (2E)-: ACTIVE

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

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)]