기본 정보
- CAS
540-07-8- 표준 SMILES
CCCCCOC(=O)CCCCC- InChIKey
WRFZKAGPPQGDDQ-UHFFFAOYSA-N- 분자식
- C11H22O2
- 평균 분자량
- 186.29 g/mol
- 단동위원소 질량
- 186.16197994
개요
Valeryl hexanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Pentyl Hexanoate
- IUPAC
- pentyl hexanoate
- 영어명
- PENTYL HEXANOATE
- 분자식
- C11H22O2
- 분자량
- 186.29
이름 및 동의어
PENTYL HEXANOATEAmyl hexanoate540-07-8n-Amyl caproateAmyl capronateHexanoic acid, pentyl esterFEMA No. 2074DTXSID0047581NSC-461195M61M1AL1HDTXCID8027581RefChem:171517
이름 더 보기
FEMA 2074NSC 53794Amylcapronatamylcapronatepentylcaproate
208-732-4Amyl caproatePentyl caproateAmyl hexoatevaleryl hexanoateHexanoic Acid Pentyl EsterPentyl ester hexanoic acidNSC 46119
데이터베이스 식별자
- CAS
540-07-8- PubChem CID
- 10886
- DTXSID
DTXSID0047581- ChEMBL
CHEMBL3187784- ChEBI
CHEBI:179383- UNII
- 5M61M1AL1H
- EC Number
- 208-732-4
- Nikkaji
- J419G
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 121
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Amyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.858-0.863
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, propylene glycol, fixed oils: insoluble in glycerol, water
1 ml in 1 ml 80% alcohol (in ethanol)
Boiling Point222-227 °C
Melting Point-47 °C
Refractive Index1.418-1.422
Physical Description
Liquid
colourless liquid with a fruity 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 < 0.1% (1 of 1470) of reports.
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1470 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, pentyl ester
Hexanoic acid, pentyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, pentyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO8421700
- ridadr
- NA 1993 / PGIII
- 독성
- LD50 orl-rat: >5 g/kg FCTOD7 26,285,88
- HS 번호
- 38220090
- risk_code
- 36/38-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-28098
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
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
General Manufacturing InformationHexanoic acid, pentyl ester: ACTIVE
응용 분야
출처Reported in fresh apple, apple juice, apricot (Prunus armeniaca L.), Vitis labrusca L., other Vitis species, strawberry fruit, blue cheese, beer, rum, cider, white wine, soybean, yellow passion fruit juice, fresh plum, other varieties of mushroom, Chinese quince peel and other natural sources.
용도Pentyl hexanoate is probably not used in perfumes. Finds use in flavor compositions for imitation Apple, Chocolate, Citrus, Grape, Honey, Liqueur-types, Pineapple, etc. Concentration usually up to 50 ppm in the finished product. In chewing gum as high as 110 ppm.
제조 방법
By esterification of hexanoic acid with n-amyl alcohol in benzene solution in the presence of p-toluenesulfonic acid.
상·하류 제품 정보
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