기본 정보
- 표준 SMILES
CCCCCCCC(=O)OCC- InChIKey
YYZUSRORWSJGET-UHFFFAOYSA-N- 분자식
- C10H20O2
- 평균 분자량
- 172.26 g/mol
- 단동위원소 질량
- 172.14632988
이름 및 식별자
- 우선 이름
- Ethyl octanoate
- IUPAC
- ethyl octanoate
- 현지명
- 카프릴산에틸
- 영어명
- Ethyl caprylate
- 분자식
- C10H20O2
- 분자량
- 172.26
이름 및 동의어
ETHYL OCTANOATEEthyl caprylate106-32-1Ethyl n-octanoateOctanoic acid, ethyl esterCaprylic acid ethyl esterEthyl octoateFEMA No. 2449DTXSID805154281C5MOP582NSC-8898DTXCID9030094
이름 더 보기
에틸옥틸레이트에틸N-옥탄오에이트에틸옥탄오에이트에틸카프로네이트옥탄산에틸옥탄오익산,에틸에스테르(OCTANOICACID카프릴릭산에틸에스테르카프릴산에틸에스테르카프릴산에틸에틸카프로네이트Octanoic acid ethylEtheyl OctanoatFEMA 2449Ethyl carprylateEthyloctanoat
CHEBI:87426RefChem:139025203-385-5octanoic acid ethyl esterEthyl octylateNSC 8898EINECS 203-385-5MFCD00009552
데이터베이스 식별자
- CAS
106-32-1- PubChem CID
- 7799
- DTXSID
DTXSID8051542- ChEMBL
CHEMBL4633100- ChEBI
CHEBI:87426- UNII
- 81C5MOP582
- EC Number
- 203-385-5
- Nikkaji
- J2.857F
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 110
실험 및 물리화학적 성질
Density0.865-0.868
Solubility
0.0701 mg/mL at 25 °C
Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water and glycerol
1ml in 4ml 70% ethanol (in ethanol)
Boiling Point
206.00 to 208.00 °C. @ 760.00 mm Hg
209 °C
Melting Point-43.1 °C
Refractive Index1.417-1.419
Physical Description
Liquid
Colourless liquid with a wine, brandy, fruity floral odour
Kovats Retention Index
1175；1173；1181；1181；1179；1181；1181；1183；1178；1179；1180；1190；1181；1180；1180；1184；1184；1182；1189；1180
1193.8；1178；1197；1173；1198；1195；1206；1190；1190；1190；1190；1190；1173；1202；1213；1196；1200；1200；1192；1194
1440；1440；1438；1439；1440；1433；1446；1435；1434；1448；1440；1435；1436；1444；1444；1454；1430；1426；1438；1431
Collision Cross Section149.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8051542]
물리화학적 성질
- 녹는점
- -48 · -48--47 °C (lit.)
- 끓는 점
- 206 · 206-208 °C (lit.)
- 밀도
- 0.867 g/mL · 0.867 g/mL at 20 °C (lit.)
- 증기압
- 0.02 mm · 0.02 mm Hg ( 25 °C)
- 굴절률
- 20 · n20/D 1.417(lit.)
- FEMA
- 2449 · 2449 | ETHYL OCTANOATE
- 인화점
- 167 °F · 167 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 1 ml/4ml, · 에탄올: 용해성1ml/4ml, 투명, 무색(70% 에탄올)
- 물리적 상태
- 액체
- 색상
- 무색의
- 냄새
- 100 %에서 · 100.00%에서. 과일향이 나는 와인 밀랍 같은 달콤한 살구 바나나 브랜디 배
- 냄새 유형
- 밀랍같은
- 생물학적 소스
- synthetic
- 폭발한계
- 0.7 % · 0.7%(V)
- 수용성
- 불용성
- Merck
- 14 · 14,3778
- JECFA Number
- 33 · 33
- BRN
- 1754470 · 1754470
- Henry's Law Constant
- 1.7 · 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
- 4.47 at · 4.47 at 22.7℃
- NIST
- Octanoic acid, ethyl ester(106-32-1)
- EPA
- Ethyl octanoate (106-32-1)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 91.9% (1639 of 1784) of all reports.
Not Classified；Reported 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.
유해성 정보
Regulatory Information
Chemical: Octanoic acid, ethyl ester
Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963
Ethyl caprylate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, ethyl ester: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified
규제 정보
Regulatory Information
Chemical: Octanoic acid, ethyl ester
Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963
Ethyl caprylate: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH0680000
- 독성
- LD50 orally in rats: 25,960 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964)
- HS 번호
- 29159080
- risk_code
- 38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-13983
- 자연 발화 온도
- 325 °C
- Hazard Classifications
- Aquatic Chronic 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular；Membrane
용도 및 제조
Household ProductsInformation on 4 consumer products that contain Ethyl Octanoate in the following categories is provided:；• Auto Products；• Inside the Home
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationOctanoic acid, ethyl ester: ACTIVE
응용 분야
개요Ethyl 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.
출처Reported 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 설명Ethyl octanoate is a powerful odourant found in mead (a traditional drink that contains alcohol).
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
湖北云镁科技有限公司027-59206672 18995657604 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
北京绿百草科技发展有限公司010-61136123 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
吉良化学21-62165282 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
河南蔚源生物科技有限公司0371-27990887 13703782753 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
青岛保税区鲁联国际贸易有限公司0532-83893697 18561902820 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
南京杜莱生物技术有限公司025-84699383-8003;025-846993838003-8003 18013301590 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
郑州科豫隆化工产品有限公司17319789407 17319789407 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
추가 설명
순도시험(1) 비중 : 이 품목의 비중은 0.865～0.869이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.417～1.419이어야 한다. (3) 용상 : 이 품목 1mL를 70% 에탄올 4mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목의 산가는 향료시험법 중 산가측정법에 따라 시험할 때, 1 이하이어야 한다.
확인시험(1) 이 품목 1mL에 10% 알콜성수산화칼륨시액 5mL를 넣어 환류냉각기를 부착한 수욕상에서 30분간 가열하면 특이한 향기가 없어진다. 이 액을 식힌 다음 묽은황산으로 산성화하면 옥탄산의 특이한 향기를 발생한다. (2) 이 품목 1mL를 에탄올 1mL에 녹인 다음 히드라진(함수) 0.4g을 넣어 환류냉각기를 부착한 수욕 중에서 3시간 가열한 후 냉각하면 결정성 덩어리가 생긴다. 이것을 취해 소량의 에탄올로 씻고 에탄올을 용매로 하여 재결정할 때, 그 융점은 약 88℃이다.
정량법이 품목 약 1g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL ＝ 86.13mg C10H20O2
정의ChEBI: Ethyl caprylate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol.
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