2-ヒドロキシ安息香酸(E)-3-ヘキセニル
cis-3-Hexenyl salicylate
基本情報
- CAS
65405-77-8- 標準SMILES
CC/C=C/CCOC(=O)c1ccccc1O- InChIKey
IEPWIPZLLIOZLU-ONEGZZNKSA-N- 分子式
- C13H16O3
- 平均分子量
- 220.26 g/mol
- 単同位体質量
- 220.10994437
概要
3-Hexenyl salicylic acid is a benzoate ester.
名称と識別子
- 優先名称
- cis-3-Hexenyl salicylate
- IUPAC
- [(E)-hex-3-enyl] 2-hydroxybenzoate
- 現地名
- 2-ヒドロキシ安息香酸(E)-3-ヘキセニル
- 英語名
- (E)-3-hexenyl salicylate
- 分子式
- C13H16O3
- 分子量
- 220.26
名称と別名
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
名称をさらに表示
2-ヒドロキシ安息香酸(E)-3-ヘキセニル(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
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 6
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 235
実験および物理化学的性質
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
物理化学的性質
- LogP
- 4.565 · 4.565 (est)
- EPAの化学物質情報
- 2 · Benzoic acid, 2-hydroxy-, (3E)-3-hexenyl ester (68141-22-0)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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
危険有害性情報
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
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
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
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