기본 정보
- CAS
105-79-3- 표준 SMILES
CCCCCC(=O)OCC(C)C- InChIKey
UXUPPWPIGVTVQI-UHFFFAOYSA-N- 분자식
- C10H20O2
- 평균 분자량
- 172.26 g/mol
- 단동위원소 질량
- 172.14632988
개요
Isobutyl caproate appears as a liquid. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.
이름 및 식별자
- 우선 이름
- Isobutyl hexanoate
- IUPAC
- 2-methylpropyl hexanoate
- 영어명
- Isobutyl hexanoate
- 분자식
- C10H20O2
- 분자량
- 172.26
이름 및 동의어
Isobutyl hexanoateIsobutyl caproate2-METHYLPROPYL HEXANOATEHexanoic acid, 2-methylpropyl esterFEMA No. 2202Isobutyl caproate (natural)UNII-2A3X4W9GZ0EINECS 203-332-62A3X4W9GZ0DTXSID0059322CHEBI:87421AI3-24254
이름 더 보기
Isobutylhexanoatsobutyl hexanoateBUTYL ISO, CAPROATEBUTYL ISO, HEXANOATEISOBUTYL N-HEXANOATEIsobutyl n-Caproate
ISOBUTYL HEXANOATE [FCC]FEMA 2202ISOBUTYL HEXANOATE [FHFI]Isobutyl caproic acidRefChem:1490852-Methylpropyl hexanoic acidHexanoate 2-methylpropyl esterDTXCID3032919
데이터베이스 식별자
- CAS
105-79-3- PubChem CID
- 7775
- DTXSID
DTXSID0059322- ChEMBL
CHEMBL4647902- ChEBI
CHEBI:87421- UNII
- 2A3X4W9GZ0
- EC Number
- 203-332-6
- Nikkaji
- J3.237I
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 119
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Isobutyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.854-0.858
Flavoring AgentsEU Flavoring substances
Solubility1 ml in 2 ml 80% alcohol (in ethanol)
Boiling Point200 °C
Refractive Index1.410-1.418
Physical Description
Isobutyl caproate appears as a liquid. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.
clear, colourless to yellowish liquid with a fruity, cocoa odour
물리화학적 성질
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 78.2% (147 of 188) of all reports.
Warning
H315 (21.3%): 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 188 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, 2-methylpropyl ester
Hexanoic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, 2-methylpropyl ester: Human health tier I assessment
DOT LabelCombustible Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
ISOBUTYL CAPROATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
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, 2-methylpropyl ester: ACTIVE
응용 분야
개요Isobutyl hexanoate has a fruity odor with a cocoa-like undertone. May be synthesized by direct esterifiication.
출처Reported found in banana, grapes, apple, apricot, beer, rum, cognac, malt whiskey, cider, sherry, grape wines, passion fruit, apple brandy, plum wine, quince, sea buckthorn (Hippophae rhamnoides L.), spineless monkey orange and Chinese quince peel
일반 설명A liquid. Flash point 198°F. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.
제조 방법
By direct esterification of heptanoic acid with isobutyl alcohol or by treating heptanoic acid and isobutyl alcohol in the presence of defatted Chelidonium majus seeds at 20°C for 3 days.
상·하류 제품 정보
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