기본 정보
- CAS
65405-77-8- 표준 SMILES
CC/C=C/CCOC(=O)c1ccccc1O- InChIKey
IEPWIPZLLIOZLU-ONEGZZNKSA-N- 분자식
- C13H16O3
- 평균 분자량
- 220.26 g/mol
- 단동위원소 질량
- 220.10994437
개요
3-Hexenyl salicylic acid is a benzoate ester.
이름 및 식별자
- 우선 이름
- cis-3-Hexenyl salicylate
- IUPAC
- [(E)-hex-3-enyl] 2-hydroxybenzoate
- 현지명
- (E)-3-헥세닐살리실레이트
- 영어명
- (E)-3-hexenyl salicylate
- 분자식
- C13H16O3
- 분자량
- 220.26
이름 및 동의어
3-Hexenyl salicylate65405-77-8C78Y9OR6YHFEMA NO. 47502-Hydroxybenzoic acid, (Z)-3-hexenyl ester3-HEXENYL SALICYLATE, CIS-3Z-HEXENYL 2-HYDROXYBENZOATE2-HYDROXYBENZOIC ACID 3Z-HEXENYL ESTER((E)-hex-3-enyl) 2-hydroxybenzoate[(E)-hex-3-enyl] 2-hydroxybenzoateRefChem:918699265-745-8
이름 더 보기
(E)-3-헥세닐살리실레이트(E)-3-hexenyl salicylate2-Hydroxybenzoic acid (E)-3-hexenyl ester
Benzoic acid, 2-hydroxy-, (3Z)-3-hexenyl estercis-3-Hexenyl salicylate3-Hexenyl salicylic acid68141-22-0(Z)-3-Hexenyl salicylate(E)-Hex-3-enyl salicylateBenzoic acid, 2-hydroxy-, (3E)-3-hexenyl esterBenzoic acid, 2-hydroxy-, (3E)-3-hexen-1-yl ester
데이터베이스 식별자
- CAS
65405-77-8、68141-22-0- PubChem CID
- 6021887
- DTXSID
DTXSID20887219- ChEBI
CHEBI:88591- UNII
- C78Y9OR6YH
- EC Number
- 265-745-8、268-844-4
- Nikkaji
- J334.106B、J76.333K
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 235
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (cis-3-Hexenyl salicylate) -> IFRA transparency List
Density1.052 - 1.067
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble
Freely soluble (in ethanol)
Boiling Point271 °CC
Refractive Index1.517 - 1.525
Physical Description
Liquid; CBI
Clear colorless liquid / Green balsamic
물리화학적 성질
- LogP
- 4.565 · 4.565 (est)
- EPA
- 2 · Benzoic acid, 2-hydroxy-, (3E)-3-hexenyl ester (68141-22-0)
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 0.2% (4 of 1857) of reports.
Warning
H317 (78.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1857 reports by companies from 26 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester 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)
REACH registered substance: (Z)-3-hexenyl salicylate (EC: 265-745-8)
cis-3-Hexenyl salicylate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Sens. 1 (78.7%)
Hazardous to the aquatic environment (Acute) - Category 1
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
U.S. Production2023: 550,000 - <700,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 37 consumer products that contain 3-Hexenyl salicylate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Other (requires additional information)
Benzoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester: ACTIVE
Benzoic acid, 2-hydroxy-, (3E)-3-hexen-1-yl ester: INACTIVE
공급사1 곳
上海问彩新材料科技有限公司15721586846 · [email protected]
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