에틸2-하이드록시벤조에이트
에틸2-하이드록시벤조에이트 · ETHYL SALICYLATE · FEMA 2458 · ETHYL 2-HYDROXYBENZOATE · Ethyl salicyclate · Mesotol · Salotan · salethyl
식별자 및 물리적 특성
| CAS No. | 118-61-6 |
|---|---|
| 분자식 | C9H10O3 |
| 평균 분자량 | 166.17 g/mol |
| 단동위원소 질량 | 166.06299418 g/mol |
| SMILES | CCOC(=O)c1ccccc1O |
| InChIKey | GYCKQBWUSACYIF-UHFFFAOYSA-N |
| PubChem CID | 8365 |
| ChEMBL | CHEMBL2251610 |
| ChEBI | CHEBI:88839 |
| EC No. | 204-265-5 |
| DTXSID | DTXSID1021958 |
| 현지명 | 에틸2-하이드록시벤조에이트 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 156 |
| 물질 분류 | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Ethyl salicylate) -> IFRA transparency List |
| LogP(분배 계수) | 2.952.23 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.125-1.1311.131 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | slightly soluble in water, glycerolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)0.25g/L |
| 끓는 점 | 233.00 to 235.00 °C. @ 760.00 mm Hg234 °C234 °C (lit.) |
| 녹는점 | 1.3 °C1 °C (lit.) |
| 굴절률 | 1.518-1.525n20/D 1.522(lit.) |
| Physical Description | Clear colorless to very light yellow liquid with a pleasant odor like wintergreen[Merck Index] Colorless liquid[Alfa Aesar MSDS]colourless to pale yellow liquid with a spicy, anisic, wintergreen-like odour |
| 증기압 | 0.05 mm Hg ( 25 °C) |
| FEMA | 2458 | ETHYL SALICYLATE |
| 인화점 | 225 °F |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 9.93±0.10(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 무색~담황색 투명 |
| 냄새 | 100.00%에서. 달콤한 윈터그린 민트 꽃매콤한 발삼 |
| 향취 유형 | 민트 맛 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1.1%(V) |
| 용해도 | 약간 용해됨 |
| Merck | 14,3850 |
| JECFA Number | 900 |
| BRN | 907659 |
| 유전율 | 8.6(21℃) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| 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(분배 계수) | 3.07 at 21.9℃ |
| NIST | Benzoic acid, 2-hydroxy-, ethyl ester(118-61-6) |
| EPA | Ethyl salicylate (118-61-6) |
안전 및 규제
| GHS 분류 | WarningH302 (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. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 2-hydroxy-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 23-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25212Ethyl salicylate: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A moderate skin irritant[RTECS] Causes erythema after topical application as an aerosolfound in blood. [ChemIDplus] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantHarmful by ingestion[Alfa Aesar MSDS] See Methyl salicylate and Phenyl salicylate. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | VO3000000 |
| 독성 | LD50 orally in Rabbit: 1320 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 관세 코드 | 29182390 |
| 위험 문구(R) | 22-36/38-52/53 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Acute Tox. 4 Oral |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
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.
출처
Reported found in raspberry, tomato, currants, rum, whiskey, red wine, plum brandy, Cape gooseberry, Feijoa fruit, papaya and scotch.
일반 설명
Ethyl salicylate was hydrolysed to salicylic acid by the use of an extractive electrospray ionisation (EESI) device.
제조 및 합성 방법
생산 방법
Ethyl salicylate is found naturally in currants and strawberries . It is manufactured commercially by the esterification of salicylic acid with ethyl alcohol.
제조 방법
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.