기본 정보
- CAS
626-82-4- 표준 SMILES
CCCCCC(=O)OCCCC- InChIKey
RPRPDTXKGSIXMD-UHFFFAOYSA-N- 분자식
- C10H20O2
- 평균 분자량
- 172.26 g/mol
- 단동위원소 질량
- 172.14632988
개요
Butyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches. It has a role as an insect attractant, a flavouring agent, a plant metabolite and a human metabolite. It is a volatile organic compound and a hexanoate ester. It is functionally related to a butan-1-ol.
이름 및 식별자
- 우선 이름
- Butyl hexanoate
- IUPAC
- butyl hexanoate
- 현지명
- 카프롤릭산부틸에스테르
- 영어명
- Butyl hexanoate
- 분자식
- C10H20O2
- 분자량
- 172.26
이름 및 동의어
Butyl hexanoate626-82-4Hexanoic acid, butyl esterN-BUTYL HEXANOATEFEMA No. 2201NSC-4022DTXSID8060824CHEBI:89561RefChem:1080385DTXCID0043422210-964-6Butyl caproate
이름 더 보기
카프롤릭산부틸에스테르뷰틸 헥산오에이트FEMA 2201NSC 4022Buryl HexanoateButyl-n-hexanoateButylHexanoate>n-Butyl n-hexanoate
Hexanoic Acid Butyl Estern-Caproic acid n-butyl estern-Butyl caproaten-Butyl n-hexanoateButyl ester of hexanoic acidMFCD00053804n-Caproic acid-n-butyl esterWE(4:0/6:0)
데이터베이스 식별자
- CAS
626-82-4- PubChem CID
- 12294
- DTXSID
DTXSID8060824- ChEBI
CHEBI:89561- UNII
- EBK588Q27T
- EC Number
- 210-964-6
- Nikkaji
- J510J
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 110
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Butyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8623
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
208.00 °C. @ 760.00 mm Hg
208 °C
Melting Point-68.4 °C
Refractive Index1.414-1.417
Physical Description
Liquid
colourless liquid with a pineapple 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 100% (141 of 141) of all reports.
Not Classified
Aggregated GHS information provided per 141 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, butyl ester
Hexanoic acid, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, butyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO6950000
- HS 번호
- 29156000
- safety_code
- 24/25
- 기존화학 물질
- KE-04302
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
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, butyl ester: ACTIVE
응용 분야
출처Reported found in fresh apple, apple juice, apricot, banana and orange juice.
일반 설명Butyl hexanoate is an aliphatic ester that can be used as a flavoring agent. It is one of the main volatile compounds found in apples. Along with red sticky sphere traps, butyl hexanoate can also act as an odor lure for apple maggot flies.
제조 방법
By esterification of hexanoic acid with n-butyl alcohol in benzene solution in the presence of p-toluene sulfonic acid; it is also formed in the fermentation of carbohydrates yielding n-butyl alcohol and acetone.
상·하류 제품 정보
상류 원료
공급사100 곳
관련 반응
0건
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