기본 정보
- CAS
2445-76-3- 표준 SMILES
CCCCCCOC(=O)CC- InChIKey
GOKKOFHHJFGZHW-UHFFFAOYSA-N- 분자식
- C9H18O2
- 평균 분자량
- 158.24 g/mol
- 단동위원소 질량
- 158.13067981
개요
Hexyl propanoate is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a fatty acid ester and a propanoate ester. It is functionally related to a hexan-1-ol.
이름 및 식별자
- 우선 이름
- Hexyl propionate
- IUPAC
- hexyl propanoate
- 영어명
- Hexyl propionate
- 분자식
- C9H18O2
- 분자량
- 158.24
이름 및 동의어
Hexyl propionateHexyl propanoatePropanoic acid, hexyl ester1-Hexyl propionate1-Hexyl propanoatePropionic acid, hexyl estern-Hexyl propionateFEMA No. 2576Hexyl propionate (natural)UNII-8R2W3UA8JV8R2W3UA8JVn-Hexyl n-propionate
이름 더 보기
FEMA 2576hexylpropanoatePropanoicacid,hexylesterAmylbutyratn-AmylbutyratHexylpropionat1-hexylpropionate
EINECS 219-495-1DTXSID5047582BRN 1752269AI3-335934-02-00-00709 (Beilstein Handbook Reference)HEXYL PROPIONATE [FHFI]DTXCID3027582CHEBI:87549
데이터베이스 식별자
- CAS
2445-76-3- PubChem CID
- 88454
- DTXSID
DTXSID5047582- ChEMBL
CHEMBL3186132- ChEBI
CHEBI:87549- UNII
- 8R2W3UA8JV
- EC Number
- 219-495-1
- Nikkaji
- J587H
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 99.7
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Hexyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.874
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
soluble in alcohol, propylene glycol; insoluble in water
(in ethanol)
Boiling Point
73.00 to 74.00 °C. @ 10.00 mm Hg
180 °C
Melting Point-57.5 °C
Refractive Index1.409-1.415
Physical Description
Liquid
colourless to pale yellow liquid with an earthy, acrid odour
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 92.9% (276 of 297) of all reports.
Not Classified
Aggregated GHS information provided per 297 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, hexyl ester
REACH registered substance: Hexyl propionate (EC: 219-495-1)
Propanoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, hexyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UA2462200
- ridadr
- UN1993
- 독성
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 355, 1988.
- HS 번호
- 29155090
- 위험 등급
- 3
- 기존화학 물질
- KE-19935
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Household ProductsInformation on 2 consumer products that contain Hexyl Propionate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropanoic acid, hexyl ester: ACTIVE
응용 분야
개요Hexyl propionate has an earthy, acrid odor suggestive of rotting fruits and a sweet, metallic-fruity taste. May be synthesized by esterification of n-hexanol with propionic acid.
출처Reported found in hops, apple, apricot, melon, Gruyere cheese, passion fruit, plum, spineless monkey orange and German chamomile oil.
용도Hexyl propionate is used in flavor compositions mainly for imitation Cocoa or Chocolate and in a few types of fruit flavor.
일반 설명Hexyl propionate is a volatile flavor compound mainly found in different varieties of apple. It also occurs in muskmelon.
제조 방법
By esterification of n-hexanol with propionic acid
상·하류 제품 정보
상류 원료
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