카프로산에틸
Ethyl hexanoate
기본 정보
- CAS
123-66-0- 표준 SMILES
CCCCCC(=O)OCC- InChIKey
SHZIWNPUGXLXDT-UHFFFAOYSA-N- 분자식
- C8H16O2
- 평균 분자량
- 144.21 g/mol
- 단동위원소 질량
- 144.11502975
개요
Ethyl hexanoate is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.
이름 및 식별자
- 우선 이름
- Ethyl hexanoate
- IUPAC
- ethyl hexanoate
- 현지명
- 카프로산에틸
- 영어명
- Ethyl Hexanoate
- 분자식
- C8H16O2
- 분자량
- 144.21
이름 및 동의어
ETHYL HEXANOATEEthyl caproate123-66-0Hexanoic acid, ethyl esterEthyl hexoateHexanoic Acid Ethyl EsterEthyl hexanoate (caproate)FEMA No. 2439DTXSID3021980FLO6YR1SHTNSC-8882DTXCID301980
이름 더 보기
에틸뷰틸아세테이트에틸카프로에이트카프로산에틸에틸카프로에이트에틸 뷰틸 아세테이트2-ETHYLHEXANOATEFEMA 2439Ethyl butyl acetateETHYL N-CAPROATEETHYL CAPROATE NATURALEthyl hexyl
CHEBI:86055RefChem:138945204-640-3Capronic ether absoluteEthyl n-hexanoateethyl capronateAcetic acid, butyl-, ethyl estern-Caproic acid ethyl ester
데이터베이스 식별자
- CAS
123-66-0- PubChem CID
- 31265
- DTXSID
DTXSID3021980- ChEBI
CHEBI:86055- UNII
- FLO6YR1SHT
- EC Number
- 204-640-3
- Nikkaji
- J2.500C
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 89.3
실험 및 물리화학적 성질
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl hexanoate) -> IFRA transparency List
Pesticides
Bactericides, Fungicides
Active substance -> EU Pesticides database: Not approved
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.867-0.871
Flavoring AgentsEU Flavoring substances
Solubility
0.629 mg/mL at 25 °C
Soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol
1ml in 2ml 70% ethanol (in ethanol)
Boiling Point
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1742 reports by companies from 7 notifications to the ECHA C&L Inventory.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, ethyl ester
Hexanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, ethyl 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)
2004/129/EC
REACH registered substance: Ethyl hexanoate (EC: 204-640-3)
Ethyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Hexanoic acid, ethyl ester: Human health tier I assessment
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and Categories
Flam. Liq. 3 (> 99.9%)
Flammable liquids - Category 3
Flammable agents - 2nd degree
독성 정보
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Uses
Used to make artificial fruit flavors; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Farming (Feed Additives) [Category: Industry]
U.S. Production2023: 7,000,000 - <8,500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 36 consumer products that contain Ethyl Hexanoate 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
General Manufacturing Information
Plastics Material and Resin Manufacturing
Hexanoic acid, ethyl ester: ACTIVE
응용 분야
출처Reported found in strawberry, rum, bourbon, cocoa, kiwi fruit, black currant, apple, orange and grapefruit juice, guava, Vitis vinifera, pineapple, strawberry jam, clove bud, cheeses, cognac, whiskies, grape wines, passion fruit juice, mango, fruit brandies, figs, corn oil, mountain papaya, pawpaw and mastic gum leaf oil.
관련 반응
23건
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