카프로산에틸

Ethyl hexanoate

HCID 31265CAS 123-66-0

기본 정보

표준 SMILES
CCCCCC(=O)OCC
InChIKey
SHZIWNPUGXLXDT-UHFFFAOYSA-N
분자식
C8H16O2
평균 분자량
144.21 g/mol
단동위원소 질량
144.11502975

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 esterHexanoic Acid Ethyl EsterEthyl hexoateEthyl 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-hexanoateAcetic acid, butyl-, ethyl esterethyl capronaten-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

실험 및 물리화학적 성질

Density0.867-0.871
Solubility · 3건

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 · 2건

166.00 to 168.00 °C. @ 760.00 mm Hg

166 °C

Melting Point-67.5 °C
Vapor Pressure1.56 [mmHg]
Refractive Index1.406-1.409

물리화학적 성질

녹는점
-67 °C · -67°C
끓는 점
168 °C · 168 °C (lit.)
밀도
0.869 g/mL · 0.869 g/mL at 25 °C (lit.)
증기 밀도
5 · 5 (vs air)
증기압
4 hPa · 4hPa at 25℃
FEMA
2439 · 2439 | ETHYL HEXANOATE

화학적 성질

Ethyl Hexanoate is a colorless liquid with a strong fruity odor, reminiscent of pineapples. It occurs in many fruits and is used in small amounts for floral, fruity notes in perfume compositions and in larger quantities in fruit flavors.

안전 및 규제

GHS 분류

GHS Classification · 6건

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.;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 · 6건

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

Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21457

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;Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
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 · 3건

Flam. Liq. 3 (> 99.9%)

Flammable liquids - Category 3;Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2

Flammable agents - 2nd degree

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

규제 정보

Regulatory Information · 6건

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

Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21457

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.)

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
MO7735000
ridadr
UN 3272 3/PG 3
독성
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
HS 번호
29159000

화학 및 산업

약리 정보

Cellular LocationsExtracellular;Membrane

용도 및 제조

Uses · 2건

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;2022: 8,500,000 - <10,000,000 lb;2021: 8,500,000 - <10,000,000 lb;2020: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 36 consumer products that contain Ethyl Hexanoate in the following categories is provided:;• Auto Products;• Commercial / Institutional;• Inside the Home
Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야 · 3건

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.

용도Ethyl hexanoate may be used as an analytical reference standard for the determination of the analyte in wine and beer samples by chromatography based techniques.

일반 설명Ethyl hexanoate is one of the odorants contributing to the typical guava aroma. It also contributes to the fresh strawberry aroma.

제조 방법

By esterification of caproic acid with ethyl alcohol in the presence of concentrated H2SO4 or HCl

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
추가 설명 · 4건

순도시험(1) 비중 : 이 품목의 비중은 0.871~0.875이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.406~1.409이어야 한다. (3) 용상 : 이 품목 1mL를 70% 에탄올 3mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목의 산가는 향료시험법 중 산가측정법에 따라 시험할 때, 1 이하이어야 한다.

확인시험이 품목 1mL에 10% 알콜성수산화칼륨시액 5mL를 넣어 수욕 중에서 흔들어 섞으면서 가열하면 특이한 향기가 없어진다. 이 액을 식힌 다음 묽은황산으로 산성화하면 헥사논산의 특이한 향기가 발생한다.

정량법이 품목 약 0.7g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL = 72.11mg C8H16O2

정의ChEBI: A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.

관련 반응

23건

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