基本情報
- CAS
105-79-3- 標準SMILES
CCCCCC(=O)OCC(C)C- InChIKey
UXUPPWPIGVTVQI-UHFFFAOYSA-N- 分子式
- C10H20O2
- 平均分子量
- 172.26 g/mol
- 単同位体質量
- 172.14632988
概要
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.
名称と識別子
- 優先名称
- Isobutyl hexanoate
- IUPAC
- 2-methylpropyl hexanoate
- 現地名
- ヘキサン酸イソブチル
- 英語名
- Isobutyl hexanoate
- 分子式
- C10H20O2
- 分子量
- 172.26
名称と別名
Isobutyl hexanoateIsobutyl caproate2-METHYLPROPYL HEXANOATEHexanoic acid, 2-methylpropyl esterFEMA No. 2202Isobutyl caproate (natural)UNII-2A3X4W9GZ0EINECS 203-332-62A3X4W9GZ0DTXSID0059322CHEBI:87421AI3-24254
名称をさらに表示
ヘキサン酸イソブチルヘキサン酸2-メチルプロピルカプロン酸イソブチルヘキサン酸(2-メチルプロピル)イソブチルヘキサノエ-トn-カプロン酸イソブチル2-メチルプロピル ヘキサノアート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
データベース識別子
- CAS
105-79-3- PubChem CID
- 7775
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 7
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 119
実験および物理化学的性質
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
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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.
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
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
応用分野
説明Isobutyl hexanoate has a fruity odor with a cocoa-like undertone. May be synthesized by direct esterifiication.
天然物の起源Reported 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
一般的な説明A 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.
調製方法
製造方法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.
上流・下流製品情報
上流原料
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