기본 정보
- CAS
6309-51-9- 표준 SMILES
CCCCCCCCCCCC(=O)OCCC(C)C- InChIKey
FVKRIDSRWFEQME-UHFFFAOYSA-N- 분자식
- C17H34O2
- 평균 분자량
- 270.5 g/mol
- 단동위원소 질량
- 270.25588032
개요
3-methylbutyl dodecanoate is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It is functionally related to an isoamylol.
이름 및 식별자
- 우선 이름
- Isoamyl Laurate
- IUPAC
- 3-methylbutyl dodecanoate
- 현지명
- 라우릴산이소아밀에스테르
- 영어명
- ISOAMYL LAURATE
- 분자식
- C17H34O2
- 분자량
- 270.45
이름 및 동의어
Isoamyl laurate6309-51-93-METHYLBUTYL DODECANOATEIsopentyl dodecanoateIsopentyl laurateDodecanoic acid, 3-methylbutyl esterIsopentyl dodecylateIsoamyl laurate (natural)UNII-M1SLX00M3MM1SLX00M3Miso-Amyl n-dodecanoateEINECS 228-626-1
이름 더 보기
라우릴산이소아밀에스테르아이소아밀라우레이트아이소펜틸 라우레이트FEMA 2077SOAMYL LAURATEIsoamylLaurate>Isoamyl dodecanoateISOAMYL LAURATE 97+%
NSC 42577AI3-32001EC 228-626-1NSC-42577ISOAMYL LAURATE [FHFI]ISOAMYL LAURATE [INCI]DTXSID3064221CHEBI:87343
데이터베이스 식별자
- CAS
6309-51-9- PubChem CID
- 61386
- DTXSID
DTXSID3064221- ChEBI
CHEBI:87343- UNII
- M1SLX00M3M
- EC Number
- 228-626-1
- Nikkaji
물성
구조 계산 물성
- XLogP
- 7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 199
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Cosmetics
Cosmetic ingredients (Isoamyl Laurate) -> CIR (Cosmetic Ingredient Review)
Skin conditioning; Emollient
FragrancesFragrance Ingredient (Isoamyl laurate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.853-0.859
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol; insoluble in water
(in ethanol)
Boiling Point
311.00 to 312.00 °C. @ 760.00 mm Hg
190 °C (20 mmHg)
Refractive Index1.434-1.439
Physical Description
Liquid
colourless, oily liquid with a faint oily, fatty 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% (18 of 18) of all reports.
Not Classified
Aggregated GHS information provided per 18 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Dodecanoic acid, 3-methylbutyl ester
Regulation (EC) No 1831/2003 (amended)
Dodecanoic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Dodecanoic acid, 3-methylbutyl 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: Isopentyl laurate (EC: 228-626-1)
Dodecanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
EPA Safer ChemicalChemical: Isoamyl laurate
Hazard Classes and CategoriesNot Classified
독성 정보
Toxicity Summary
The CIR Expert Panel concluded that the alkyl esters, listed subsequently, are safe in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.
Safe for use in cosmetics, with qualifications
안전 데이터
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesCIR ingredient: Isoamyl Laurate
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesOther
Industry UsesLubricating agent
Household ProductsInformation on 5 consumer products that contain Isoamyl Laurate in the following categories is provided:
Use Classification
EPA Safer Chemical Functional Use Classes -> Emollients
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Dodecanoic acid, 3-methylbutyl ester: ACTIVE
응용 분야
개요Isoamyl laurate has a very faint, oily, fatty odor and a fatty flavor.
출처Reported found at the 3% level in fusel oil from raisins, in grapes, beer, cognac, brandy, rum, malt whiskey, port and sparkling wine, plum wine, babaco fruit (Carica pentagona Heilborn) and sea buckthorn (Hippophae rhamnoides L.)
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