기본 정보
- CAS
6378-65-0- 표준 SMILES
CCCCCCOC(=O)CCCCC- InChIKey
NCDCLPBOMHPFCV-UHFFFAOYSA-N- 분자식
- C12H24O2
- 평균 분자량
- 200.32 g/mol
- 단동위원소 질량
- 200.17763
개요
Hexyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has a role as a volatile oil component, a flavouring agent, a fragrance and a plant metabolite. It is functionally related to a hexan-1-ol.
이름 및 식별자
- 우선 이름
- Hexyl Hexanoate
- IUPAC
- hexyl hexanoate
- 현지명
- 헥실헥산오에이트
- 영어명
- Hexyl hexanoate
- 분자식
- C12H24O2
- 분자량
- 200.32
이름 및 동의어
HEXYL HEXANOATE6378-65-0Hexyl caproateHexanoic acid, hexyl estern-Hexyl hexanoateHexyl hexoateFEMA No. 2572hexyl capronateDTXSID3047552GI6FE1QMW6BRN 1762037NSC-53799
이름 더 보기
헥실헥산오에이트헥실헥산오에이트(HEXYLHEXANOATE)Hexanoicacid,hexylesterFEMA 2572HexylhexanoatHEXYLCAPRONAT
CHEBI:156492RefChem:1113278228-952-4Hexanoic Acid Hexyl Estern-Hexyl n-hexanoateCapryl caproaten-Hexyl caproateHexyl n-hexanoate
데이터베이스 식별자
- CAS
6378-65-0- PubChem CID
- 22873
- DTXSID
DTXSID3047552- ChEMBL
CHEMBL3187323- ChEBI
CHEBI:156492- UNII
- GI6FE1QMW6
- EC Number
- 228-952-4
- Nikkaji
- J54.007B
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 132
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Hexyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.855-0.863(20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
1 ml in 2 ml 70% alcohol (in ethanol)
Boiling Point
245.00 to 246.00 °C. @ 760.00 mm Hg
244-246 °C
Melting Point-55.00 °C. @ 760.00 mm Hg
Refractive Index1.420-1.430
Physical Description
Liquid
Liquid
colourless to pale yellow oily liquid with a herbaceous 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% (184 of 200) of all reports.
Not Classified
Aggregated GHS information provided per 200 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, hexyl ester
Hexanoic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, hexyl 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)
REACH registered substance: Hexyl hexanoate (EC: 228-952-4)
Hexanoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, hexyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO8385000
- HS 번호
- 29159000
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39-24/25
- 기존화학 물질
- KE-19920
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
U.S. Production2020: 135 lb
Consumer UsesFragrance
Household ProductsInformation on 11 consumer products that contain Hexyl Hexanoate in the following categories is provided:
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, hexyl ester: ACTIVE
응용 분야
개요Hexyl hexanoate has a herbaceous odor. May be synthesized by passing n-hexyl alcohol over CuO + UO3 catalyst at 220 - 310°C, or by treating n-hexyl alcohol with Ca(Br03)2 and diluted aqueous HBr at 30°C.
출처Reported found in apple, apricot, banana, sweet cherry, orange peel oil, guava, grapes, melon, papaya, strawberry fruit and jam, tomato, Parmesan cheese, rum, cider, sherry, grape wine, black tea, passion fruit, plum, mushroom, starfruit, quince, cherimoya, mountain papaya, black choke cherry, spineless monkey orange, Chinese quince peel and hog plum (Spondias mombins L.)
용도Hexyl hexanoate is probably more often used in flavor compositions, mainly in fruit flavors to add freshness and a touch of green note to various berry and fruit imitations flavors. It gives good effects in Strawbemy, a flavor in which the Hexyl family plays an important role. Concentrations are usually as low as 2 to 10 ppm in the finished product. Approved for use in food flavors by the American F.R.
관련 반응
9건
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