기본 정보
- CAS
1335-39-3- 표준 SMILES
CCC/C=C/C=O- InChIKey
MBDOYVRWFFCFHM-SNAWJCMRSA-N- 분자식
- C6H10O
- 평균 분자량
- 98.14 g/mol
- 단동위원소 질량
- 98.07316494
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
- 영어명
- Hexenal
- 분자식
- C6H10O
- 분자량
- 98.143
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- 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
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
Other Classes -> Aldehydes
Other Classes -> Aldehydes
Flavoring Agents
EU Flavoring substances
EU Flavoring substances
Solubility
Soluble in propylene glycol and most fixed oils; Very slightly soluble in water
Soluble (in ethanol)
Boiling Point
47.00 °C. @ 17.00 mm Hg
47 °C (17mm Hg)
Vapor Pressure
6.6 [mmHg]
6.6 [mmHg]
Physical Description
CBI; Liquid
Clear light yellow liquid; [Sigma-Aldrich MSDS]
Pale yellow to colourless oily liquid; Strong fruity, green, vegetable-like aroma
물리화학적 성질
- EPA
- Hexenal (1335-39-3)
안전 및 규제
GHS 분류
GHS Classification
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
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
IMAP assessments - 2-Hexenal: Human health tier II assessment
IMAP assessments - 2-Hexenal: Human health tier II assessment
Hazards Summary
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
2-Hexenal
D*: Other compounds that may form peroxides
Bretherick's
Hazard Classes and Categories
Flam. Liq. 3 (96.6%)
Flam. Liq. 3 (99.3%)
Acute toxicity (ingestion) - category 4
Acute toxicity (ingestion) - category 4
독성 정보
Toxicity Summary
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
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.
안전 데이터
- tsca
- TSCA listed
화학 및 산업
약리 정보
용도 및 제조
Uses
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).
IFRA Fragrance Standards
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
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Other (requires additional information)
2-Hexenal: ACTIVE
2-Hexenal, (2E)-: ACTIVE
Restriction Limits in the Finished Product (%)
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)]
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