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
이름 더 보기
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
실험 및 물리화학적 성질
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
166.00 to 168.00 °C. @ 760.00 mm Hg
166 °C
Physical Description
CBI; Liquid
Colorless to yellowish liquid with a pleasant odor; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
Liquid
Colourless liquid with a wine-like odour
Kovats Retention Index
976;980;981;979;981;981;985;979;980;980;1011;982;993;979;982.9;982;982;983;986;990
998.4;998;999;1000;1001;997;996;996;994;994;996;998;996;1010;1000;1000;1000;1000;1002;996
1238;1242;1232;1244;1251;1240;1240;1240;1246;1236;1248;1237;1239;1236;1230;1234;1227;1247;1253;1230
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
- 굴절률
- 20 · n20/D 1.407
- 인화점
- 121 °F · 121 °F
- 저장 조건
- Flammables area
- 용해도
- 0.63 g/L · 0.63g/L
- 물리적 상태
- 액체
- 색상
- 무색의
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 달콤한 과일 파인애플 밀랍 녹색 바나나
- 냄새 유형
- 과일 같은
- 생물학적 소스
- synthetic
- 폭발한계
- 0.9 % · 0.9%(V)
- 수용성
- 불용성
- JECFA Number
- 31 · 31
- Merck
- 14 · 14,3777
- BRN
- 1701293 · 1701293
- Henry's Law Constant
- 1.9 · 1.9×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.57 · 4.5700000000000003
- 화장품 원료 기능
- 향수
- InChI
- 1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
- InChIKey
- SHZIWNPUGXLXDT-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)OCC
- LogP
- 2.96 at · 2.96 at 22.4℃
- NIST
- Hexanoic acid, ethyl ester(123-66-0)
- EPA
- Ethyl hexanoate (123-66-0)
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
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
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.)
Hazard Classes and Categories
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
규제 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
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
- risk_code
- 10-36/37/38-R36/37/38-R10
- hazard_code
- Xi
- safety_code
- 16-26-36-S36-S26-S16
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-19803
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
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]
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;All Other Chemical Product and Preparation Manufacturing;Soap, Cleaning Compound, and Toilet Preparation 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.
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
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
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.
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