펠라고닉산에틸에스테르

Ethyl Nonanoate

HCID 31251CAS 123-29-5
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCCCCCCCC(=O)OCC
InChIKey
BYEVBITUADOIGY-UHFFFAOYSA-N
분자식
C11H22O2
평균 분자량
186.29 g/mol
단동위원소 질량
186.16197994

개요

Ethyl nonanoate is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It is functionally related to a nonanoic acid.

이름 및 식별자

우선 이름
Ethyl Nonanoate
IUPAC
ethyl nonanoate
현지명
펠라고닉산에틸에스테르
영어명
Ethyl nonanoate
분자식
C11H22O2
분자량
186.29

이름 및 동의어

ETHYL NONANOATE123-29-5Ethyl pelargonateNonanoic acid, ethyl esterWine etherPelargonic Acid Ethyl EsterFEMA No. 2447DTXSID1047651KSH683S98JNSC-8901DTXCID9027651CHEBI:87501
이름 더 보기
에틸펠라고네이트FEMA 2447wineetherETHYL NONATEEthylnonanoatEthyl nonoate
RefChem:139019204-615-7Nonanoic acid ethyl esterEthyl nonylateEthyl n-nonanoateNonanoic acid-ethyl esterMFCD00009570Ethyl nonanoate (natural)

데이터베이스 식별자

CAS
123-29-5
PubChem CID
31251
DTXSID
DTXSID1047651
ChEMBL
CHEMBL3187336
ChEBI
CHEBI:87501
UNII
KSH683S98J
EC Number
204-615-7
Nikkaji
J5.539E

물성

구조 계산 물성

XLogP
4
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
9
무거운 원자 수
13

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Cosmetics · 2건

Cosmetic ingredients (Ethyl Pelargonate) -> CIR (Cosmetic Ingredient Review)

Emollient

SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Ethyl nonanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.867

물리화학적 성질

녹는점
-44 °C · -44°C
끓는 점
119 °C/23 · 119 °C/23 mmHg (lit.)
밀도
0.866 g/mL · 0.866 g/mL at 25 °C (lit.)
증기압
0.08 mm · 0.08 mm Hg ( 25 °C)
굴절률
20 · n20/D 1.422(lit.)
FEMA
2447 · 2447 | ETHYL NONANOATE

화학적 성질

Ethyl nonanoate has a slightly fatty, oily, nutty, fruity, odor reminiscent of cognac with a rosy-fruity note.

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 97.4% (1636 of 1680) of all reports.

Not Classified

Aggregated GHS information provided per 1680 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Chemical: Nonanoic acid, ethyl ester

Ethyl nonanoate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Nonanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

독성 정보

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
RA6845000
독성
LD50 orally in rats: >43,000 mg/kg (Jenner)
HS 번호
29159080
risk_code
36/37/38-R36/37/38

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

UsesCIR ingredient: Ethyl Pelargonate
Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Cosmetics -> Emollient

General Manufacturing InformationNonanoic acid, ethyl ester: ACTIVE
응용 분야 · 3건

출처Reported found in pineapple, banana, plum, apple, Parmesan cheese, milk, beer, cognac, rum, whiskey, grape wines, plum and pear brandy, wheaten bread, beef and corn oil, grape, plum and elderberry.

용도Ethyl Nonanoate is a synthetic flavoring agent that is a stable, col- orless liquid of fruit cognac odor. it is practically insoluble in water and is miscible with alcohol and propylene glycol. it should be stored in glass or tin containers. it is used in flavors such as apple, pear, and cognac with applications in beverages, ice cream, candy, and alcohol beverages at 4–20 ppm.

일반 설명Ethyl nonanoate is separated and quantified from cachaca, rum and whisky by direct injection gas chromatography spectrometry. It is used as the internal standard to monitor the solid-phase micro-extraction fibre extraction integrity and efficiency.

제조 방법

By distillation of pelargonic acid and ethyl alcohol in toluene in the presence of small amounts of muriatic acid (HCl); also by hydrogenation of oenanthylidene acetate in the presence of Ni at 180°C.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海毕合生物化学技术有限公司13816464724 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]

추가 설명

정의ChEBI: A fatty acid ethyl ester of nonanoic acid.

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