카프릴산에틸
에틸옥틸레이트 · 에틸N-옥탄오에이트 · 에틸옥탄오에이트 · 에틸카프로네이트 · 옥탄산에틸 · 옥탄오익산,에틸에스테르(OCTANOICACID · 카프릴릭산에틸에스테르 · 카프릴산에틸에스테르
식별자 및 물리적 특성
| CAS No. | 106-32-1 |
|---|---|
| 분자식 | C10H20O2 |
| 평균 분자량 | 172.26 g/mol |
| 단동위원소 질량 | 172.14632988 g/mol |
| SMILES | CCCCCCCC(=O)OCC |
| InChIKey | YYZUSRORWSJGET-UHFFFAOYSA-N |
| PubChem CID | 7799 |
| ChEMBL | CHEMBL4633100 |
| ChEBI | CHEBI:87426 |
| EC No. | 203-385-5 |
| DTXSID | DTXSID8051542 |
| 현지명 | 카프릴산에틸 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 8 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 110 |
| 밀도 | 0.865-0.8680.867 g/mL at 20 °C (lit.) |
| 용해도 | 0.0701 mg/mL at 25 °CSoluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water and glycerol1ml in 4ml 70% ethanol (in ethanol)에탄올: 용해성1ml/4ml, 투명, 무색(70% 에탄올) |
| 끓는 점 | 206.00 to 208.00 °C. @ 760.00 mm Hg209 °C206-208 °C (lit.) |
| 녹는점 | -43.1 °C-48--47 °C (lit.) |
| 굴절률 | 1.417-1.419n20/D 1.417(lit.) |
| Physical Description | LiquidColourless liquid with a wine, brandy, fruity floral odour |
| Kovats Retention Index | 117511731181117911831178118011901184118211891193.8119711981195120612021213119612001192119414401438143914331446143514341448143614441454143014261431 |
| Collision Cross Section | 149.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID8051542] |
| 증기압 | 0.02 mm Hg ( 25 °C) |
| FEMA | 2449 | ETHYL OCTANOATE |
| 인화점 | 167 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 냄새 | 100.00%에서. 과일향이 나는 와인 밀랍 같은 달콤한 살구 바나나 브랜디 배 |
| 향취 유형 | 밀랍같은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 0.7%(V) |
| 용해도 | 불용성 |
| Merck | 14,3778 |
| JECFA Number | 33 |
| BRN | 1754470 |
| 헨리 상수 | 1.7×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 |
| InChIKey | YYZUSRORWSJGET-UHFFFAOYSA-N |
| SMILES | CCCCCCCC(=O)OCC |
| LogP(분배 계수) | 4.47 at 22.7℃ |
| NIST | Octanoic acid, ethyl ester(106-32-1) |
| EPA | Ethyl octanoate (106-32-1) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 91.9% (1639 of 1784) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1639 of 1784 companies (only 8.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1784 reports by companies from 3 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1639 of 1784 reports by companies.There are 2 notifications provided by 145 of 1784 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Octanoic acid, ethyl esterStatus: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963Ethyl caprylate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Octanoic acid, ethyl ester: Human health tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | RH0680000 |
| 독성 | LD50 orally in rats: 25,960 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964) |
| 관세 코드 | 29159080 |
| 위험 문구(R) | 38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 기존화학 물질 | KE-13983 |
| 자연 발화 온도 | 325 °C |
| 위험 등급 | Aquatic Chronic 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
Ethyl caprylate (also known as ethyl octanoate) is a fatty acid ester formed from caprylic acid and ethanol. It is a natural fruit flavoring agent. It is usually included in the alcohol beverage. Among the main flavoring components of None-flavor liquor, the absolute content of ethyl caprylate is not high but its flavoring contributions is higher than ethyl acetate, ethyl lactate, and ethyl butyrate, only lower than ethyl caproate. Only small amount of ethyl caprylate could produce obvious fruit aroma in Nong-flavor liquor. However, excessive content of ethyl caprylate would inhibit the performance of other flavoring components.
출처
Reported found in apple, apricot, orange juice, grapefruit juice, guava, pineapple, cheddar cheese, other cheeses, butter, beer, cognac, rum, whiskey, cider, grape wines, cocoa, coconut meat, passion fruit, mango, pawpaw and mastic gum leaf oil.
일반 설명
Ethyl octanoate is a powerful odourant found in mead (a traditional drink that contains alcohol).
제조 및 합성 방법
제조 방법
Usually prepared by esterification of caprylic acid with ethyl alcohol and sulfuric acid as catalyst; also by alcoholysis of coconut oil in the presence of HCl.