trans-2-HEXENYL BUTYRATE
기본 정보
- CAS
53398-83-7- 표준 SMILES
CCC/C=C/COC(=O)CCC- InChIKey
PCGACKLJNBBQGM-VOTSOKGWSA-N- 분자식
- C10H18O2
- 평균 분자량
- 170.25 g/mol
- 단동위원소 질량
- 170.13067981
개요
(E)-2-Hexenyl butyrate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- trans-2-HEXENYL BUTYRATE
- IUPAC
- [(E)-hex-2-enyl] butanoate
- 영어명
- trans-2-Hexenyl butyrate
- 분자식
- C10H18O2
- 분자량
- 170.25
이름 및 동의어
trans-2-Hexenyl butyrate53398-83-7(E)-2-Hexenyl butyrate[(E)-hex-2-enyl] butanoate2-Hexenyl butyrate, (2E)-Butanoic acid, 2-hexenyl ester, (E)-(E)-Hex-2-enyl butyratetrans-2-hexenyl butanoateButanoic acid, (2E)-2-hexen-1-yl esterButanoic acid, (2E)-2-hexenyl esterZ60BMY964JEINECS 258-515-3
이름 더 보기
FEMA 39262E-HexenylbutyrateHEX-2-ENYL BUTYRATE(E)-Hex-2-enylbutyratHEXENYLBUTYRAT TRANS-2
AI3-35967FEMA NO. 3926WE(6:1(2E)/4:0)DTXSID90886052(E)-2-HEXENYL BUTYRATE [FHFI]((E)-hex-2-enyl) butanoate(E)Hexenyl butanoate(E)2Hexenyl butyrate
데이터베이스 식별자
- CAS
53398-83-7- PubChem CID
- 5352461
- DTXSID
DTXSID90886052- ChEBI
CHEBI:180204- UNII
- Z60BMY964J
- EC Number
- 258-515-3
- Nikkaji
- J118.152A、J118.153J
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 139
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (trans-2-Hexenyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.882-0.888
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in fats; Insoluble in water
Soluble (in ethanol)
Boiling Point
191.00 to 193.00 °C. @ 760.00 mm Hg
190 °C
Refractive Index1.429-1.435
Physical Description
Colorless liquid; [Sigma-Aldrich MSDS]
Colourless liquid; Fruity, green aroma
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 67.6% (92 of 136) of all reports.
Warning
H315 (32.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 136 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 2-hexenyl ester, (E)-
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, (2E)-2-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-hexenyl ester, (E)-: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (32.4%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- HS 번호
- 29156000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA] Naturally occurs in food; [JECFA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, (2E)-2-hexen-1-yl ester: ACTIVE
응용 분야
출처Reported found in high bush cranberry,strawberry, chicken fat, black tea, fresh plum, lovage root and chermoya fruit
용도trans-2-Hexenyl butyrate is a sex pheromone.
상·하류 제품 정보
상류 원료
관련 반응
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