基本情報
- 標準SMILES
CCOC(=O)c1ccccc1O- InChIKey
GYCKQBWUSACYIF-UHFFFAOYSA-N- 分子式
- C9H10O3
- 平均分子量
- 166.17 g/mol
- 単同位体質量
- 166.06299418
概要
Ethyl salicylate is a hydroxybenzoic acid.
名称と識別子
- 優先名称
- Ethyl Salicylate
- IUPAC
- ethyl 2-hydroxybenzoate
- 現地名
- サリチル酸エチル
- 英語名
- ethyl salicylate
- 分子式
- C9H10O3
- 分子量
- 166.17
名称と別名
Ethyl salicylateETHYL 2-HYDROXYBENZOATE118-61-6Sal ethylMesotolSalicylic etherSalotanEthyl o-hydroxybenzoateBenzoic acid, 2-hydroxy-, ethyl esterSalicylic acid, ethyl esterSalicylic ethyl esterSal ether
名称をさらに表示
サリチル酸エチル2-ヒドロキシ安息香酸エチルo-ヒドロキシ安息香酸エチルサリチルエーテルサールエチルエチルサリシレ-トエチル＝2-ヒドロキシベンゾアートエチル=サリチラートエチル 2-ヒドロキシベンゾアートFEMA 2458Ethyl salicyclatesalethylEthyl Liusalicylicether
Salicyclic acid, ethyl esterFEMA No. 2458DTXSID1021958555U6TZ2MVNSC-8209DTXCID601958RefChem:596399204-265-5
データベース識別子
- CAS
118-61-6、1321-50-2- PubChem CID
- 8365
- DTXSID
DTXSID1021958- ChEMBL
CHEMBL2251610- ChEBI
CHEBI:88839- UNII
- 555U6TZ2MV
- EC Number
- 204-265-5
- Nikkaji
- J5.527A
物性
構造計算による物性
- XLogP
- 3
- 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
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 156
実験および物理化学的性質
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl salicylate) -> IFRA transparency List
LogP
2.95
2.23
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.125-1.131
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water, glycerol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
233.00 to 235.00 °C. @ 760.00 mm Hg
234 °C
Melting Point1.3 °C
Refractive Index1.518-1.525
Physical Description
Clear colorless to very light yellow liquid with a pleasant odor like wintergreen; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
Liquid
colourless to pale yellow liquid with a spicy, anisic, wintergreen-like odour
物理化学的性質
- 融点
- 1 °C · 1 °C (lit.)
- 沸点
- 234 °C · 234 °C (lit.)
- 比重(密度)
- 1.131 g/mL · 1.131 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.05 mm · 0.05 mm Hg ( 25 °C)
- 屈折率
- 20 · n20/D 1.522(lit.)
- FEMA
- 2458 · 2458 | ETHYL SALICYLATE
- 闪点
- 225 °F · 225 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 0.25 g/リットル · 0.25g/リットル
- 酸解離定数(Pka)
- 9.93 · 9.93±0.10(Predicted)
- 外見
- 液体
- 色
- 無色透明～淡黄色
- 臭い (Odor)
- 100 %で。甘いウィンターグリーン · 100.00%で。甘いウィンターグリーン ミント フローラル スパイシー バルサム
- においのタイプ
- ミント系
- 由来生物
- synthetic
- 爆発限界(explosive limit)
- 1.1 % · 1.1%(V)
- 水溶解度
- わずかに溶ける
- Merck
- 14 · 14,3850
- JECFA Number
- 900 · 900
- BRN
- 907659 · 907659
- Dielectric constant
- 8.6 · 8.6(21℃)
- 主な用途
- フレーバーそして香料
- 化粧品成分の機能
- 香料
- InChI
- 1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
- InChIKey
- GYCKQBWUSACYIF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccccc1O
- LogP
- 3.07 at · 3.07 at 21.9℃
- CAS データベース
- 118 · 118-61-6(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzoic acid, 2-hydroxy-, ethyl ester(118-61-6)
- EPAの化学物質情報
- Ethyl salicylate (118-61-6)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1680 reports by companies from 7 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 23-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25212
Ethyl salicylate: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A moderate skin irritant; [RTECS] Causes erythema after topical application as an aerosol; found in blood. [ChemIDplus] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Methyl salicylate and Phenyl salicylate.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- VO3000000
- 毒性
- LD50 orally in Rabbit: 1320 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hs_code
- 29182390
- risk_code
- 22-36/38-52/53
- 化審法
- (3)-1585
- 消防法
- 危-4-3-III
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
UsesUsed as a fragrance (cosmetics and household products); [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP]
Household ProductsInformation on 4 consumer products that contain Ethyl Salicylate in the following categories is provided:
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 2-hydroxy-, ethyl ester: ACTIVE
応用分野
説明Ethyl 2-hydroxdybenzoate is also known as Ethyl salicylate, which a kind of ester formed through the condensation between salicylic acid and ethanol. It can be used as a perfumery, artificial essence flavoring agent and used in cosmetics. It can also be used as analgesics, anti-inflammatory and antipyretic agents.
天然物の起源Reported found in raspberry, tomato, currants, rum, whiskey, red wine, plum brandy, Cape gooseberry, Feijoa fruit, papaya and scotch.
一般的な説明Ethyl salicylate was hydrolysed to salicylic acid by the use of an extractive electrospray ionisation (EESI) device.
調製方法
Ethyl salicylate is found naturally in currants and strawberries . It is manufactured commercially by the esterification of salicylic acid with ethyl alcohol.
製造方法Ethyl 2-hydroxybenzoate is prepared by esterification of salicylic acid with ethyl alcohol and concentrated H2SO4 at 100°C in the presence of aluminum sulfate; by heating to the boil an alkaline solution of salicylic acid and ethyl p-toluenesulfonate.
上流・下流製品情報
上流原料
下流製品
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補足説明
定義本品は、パラヒドロキシ安息香酸のエチルエステルであり、次の化学式で表される。
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