Grundinformationen
- CAS
105-79-3- Standard-SMILES
CCCCCC(=O)OCC(C)C- InChIKey
UXUPPWPIGVTVQI-UHFFFAOYSA-N- Summenformel
- C10H20O2
- Durchschnittliche Molmasse
- 172,26 g/mol
- Monoisotopische Masse
- 172,14632988
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Isobutyl hexanoate
- IUPAC
- 2-methylpropyl hexanoate
- Lokaler Name
- Isobutylhexanoat
- Englischer Name
- Isobutyl hexanoate
- Summenformel
- C10H20O2
- Molmasse
- 172.26
Namen und Synonyme
Isobutyl hexanoateIsobutyl caproate2-METHYLPROPYL HEXANOATEHexanoic acid, 2-methylpropyl esterFEMA No. 2202Isobutyl caproate (natural)UNII-2A3X4W9GZ0EINECS 203-332-62A3X4W9GZ0DTXSID0059322CHEBI:87421AI3-24254
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
105-79-3- PubChem CID
- 7775
- DTXSID
DTXSID0059322- ChEMBL
CHEMBL4647902- ChEBI
CHEBI:87421- UNII
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 119
Experimentelle und physikochemische Eigenschaften
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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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.
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
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
Anwendungen
BeschreibungIsobutyl hexanoate has a fruity odor with a cocoa-like undertone. May be synthesized by direct esterifiication.
OccurrenceReported 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
Darstellung
synthetischeBy 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.
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