기본 정보
- CAS
2305-25-1- 표준 SMILES
CCCC(O)CC(=O)OCC- InChIKey
LYRIITRHDCNUHV-UHFFFAOYSA-N- 분자식
- C8H16O3
- 평균 분자량
- 160.21 g/mol
- 단동위원소 질량
- 160.10994437
개요
Ethyl 3-hydroxyhexanoate is a fatty acid ester that is the ethyl ester of 3-hydroxyhexanoic acid. It is functionally related to a 3-hydroxyhexanoic acid.
이름 및 식별자
- 우선 이름
- Ethyl 3-hydroxyhexanoate
- IUPAC
- ethyl 3-hydroxyhexanoate
- 영어명
- ETHYL 3-HYDROXYHEXANOATE
- 분자식
- C8H16O3
- 분자량
- 160.21
이름 및 동의어
Ethyl 3-hydroxyhexanoate2305-25-1Hexanoic acid, 3-hydroxy-, ethyl esterEthyl beta-hydroxycaproateFEMA No. 35452M3L6B34FFEthyl 3-hydroxycaproateethyl 3-hydroxy-hexanoateCHEBI:239973-hydroxy-hexanoic acid ethyl esterEINECS 218-973-7ETHYL 3-HYDROXYHEXANOATE [FHFI]
이름 더 보기
FEMA 35453-HYDROXYHEXANOATEETHYL 3 HYDROXY CAPROATEEthyl 3-hydroxybhexanoate3-hydroxy-ethyl hexanoate
WE(2:0/6:0(3OH))DTXSID10862898CAPROIC ACID, .BETA.-HYDROXY-, ETHYL ESTERRefChem:594986(+-)-Ethyl 3-HydroxyhexanoateDTXCID30811601ETHYL 3-HYDROXYHEXANOATE, (+-)-CAPROIC ACID, BETA-HYDROXY-, ETHYL ESTER
데이터베이스 식별자
- CAS
2305-25-1- PubChem CID
- 61293
- DTXSID
DTXSID10862898- ChEBI
CHEBI:23997- UNII
- 2M3L6B34FF
- EC Number
- 218-973-7
- Nikkaji
- J126.500H
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 112
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Ethyl 3-hydroxyhexanoate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.967-0.976
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water and oils
(in ethanol)
Boiling Point
101.00 to 102.00 °C. @ 14.00 mm Hg
101-102 °C (14 mm Hg); 62 °C (0.7 mm Hg); 90 °C (10 mm Hg)
Refractive Index1.423-1.433
Physical Descriptioncolourless to pale yellow liquid with fruity odour
물리화학적 성질
- 끓는 점
- 90 · 90-92 °C14 mm Hg(lit.)
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 > 99.9% (1457 of 1458) of all reports.
Not Classified
Aggregated GHS information provided per 1458 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, 3-hydroxy-, ethyl ester
Hexanoic acid, 3-hydroxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, 3-hydroxy-, ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29181990
- safety_code
- 24/25
- 기존화학 물질
- KE-13834
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
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 InformationHexanoic acid, 3-hydroxy-, ethyl ester: ACTIVE
응용 분야
출처Reported found in citrus, grape, orange, grapefruit and tangerine juice, orange peel oil, pineapple, strawberry, cognac, Scotch whiskey, red and white wine, passion fruit, mango, quince, wood apple, mountain papaya, pawpaw and hog plum (Spondias mombins L.).
용도Ethyl 3-Hydroxyhexanoate is a general volatile organic compound which contributes to the scent and flavor profile of various fruits such as guava fruit and bananas.
상·하류 제품 정보
상류 원료
관련 반응
8건
화합물 노트
불러오는 중…