기본 정보
- CAS
2035-99-6- 표준 SMILES
CCCCCCCC(=O)OCCC(C)C- InChIKey
XKWSWANXMRXDES-UHFFFAOYSA-N- 분자식
- C13H26O2
- 평균 분자량
- 214.34 g/mol
- 단동위원소 질량
- 214.19328007
개요
3-methylbutyl octanoate is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It is functionally related to an isoamylol and an octanoic acid.
이름 및 식별자
- 우선 이름
- 3-Methylbutyl octanoate
- IUPAC
- 3-methylbutyl octanoate
- 영어명
- FEMA 2080
- 분자식
- C13H26O2
- 분자량
- 214.34
이름 및 동의어
Isopentyl octanoateIsoamyl octanoate3-METHYLBUTYL OCTANOATEIsoamyl caprylateOctanoic acid, 3-methylbutyl esterIsoamyl octanoate (natural)octanoic acid isopentyl esterEINECS 218-004-8UNII-2EX40079OLBRN 1767760AI3-018272EX40079OL
이름 더 보기
Octanoicacid,3-methylbutylesterIsopentyl octylateISOPENTYL N-OCTANOATEN-OCTANOIC ACID ISOAMYL ESTEROctanoic acid, isopentyl ester
WE(4:0(3Me)/8:0)DTXSID7062114ISOAMYL OCTANOATE [FHFI]CHEBI:87536FEMA 20804-02-00-00988 (Beilstein Handbook Reference)OCTANOIC ACID, ISOPENTYL-ESTERIsoamyl caprylic acid
데이터베이스 식별자
- CAS
2035-99-6- PubChem CID
- 16255
- DTXSID
DTXSID7062114- ChEMBL
CHEMBL4642968- ChEBI
CHEBI:87536- UNII
- 2EX40079OL
- EC Number
- 218-004-8
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 153
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Isoamyl octanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.855-0.861
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in propylene glycol, insoluble in glycerol and water
1ml in 7ml 80% ethanol (in ethanol)
Boiling Point
267.00 to 268.00 °C. @ 760.00 mm Hg
267-268 °C
Refractive Index1.425-1.429
Physical DescriptionColourless liquid with a fruity odour
물리화학적 성질
- 녹는점
- -34.8 °C · -34.8°C (estimate)
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 74.3% (159 of 214) of all reports.
Warning
H315 (25.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 214 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Octanoic acid, 3-methylbutyl ester
Regulation (EC) No 1831/2003 (amended)
Octanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, 3-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (25.7%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH0770000
- HS 번호
- 29156000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-21578
- Hazard Classifications
- Skin Irrit. 2
- 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 InformationOctanoic acid, 3-methylbutyl ester: ACTIVE
응용 분야
개요Isoamyl octanoate has a fruity odor. May be prepared by esterification of octanoic acid with commercial isoamyl alcohols, which vary in isomer distribution according to source.
출처Reported found in wine, banana, strawberry, apple, grape, cheeses, beer, cognac, rum, whiskies, cider, sherry, grape wines, plum brandy, mango, pear and apple brandy, strawberry wine, sea buckthorn (Hippophae rhamnoides L.) and mastic gum leaf and fruit oil.
제조 방법
생산 방법Produced by direct estenfication of the isoAmyl alcohol with Octanoic acid (n-Caprylic acid) under azeotropic conditions.
By esterification of octanoic acid with commercial isoamyl alcohols, which vary in isomer distribution according to source
상·하류 제품 정보
상류 원료
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