Grundinformationen
- CAS
109-19-3- Standard-SMILES
CCCCOC(=O)CC(C)C- InChIKey
AYWJSCLAAPJZEF-UHFFFAOYSA-N- Summenformel
- C9H18O2
- Durchschnittliche Molmasse
- 158,24 g/mol
- Monoisotopische Masse
- 158,13067981
Überblick
Butyl 3-methylbutanoate is a fatty acid ester.
Namen und Bezeichner
- Bevorzugter Name
- Butyl isovalerate
- IUPAC
- butyl 3-methylbutanoate
- Lokaler Name
- Butylisovalerat
- Englischer Name
- Butyl isovalerate
- Summenformel
- C9H18O2
- Molmasse
- 158.24
Namen und Synonyme
BUTYL ISOVALERATEButyl 3-methylbutanoateButyl isopentanoaten-Butyl isovalerate1-Butyl isovalerateButyl isovalerianateButyl 3-methylbutyraten-Butyl isopentanoateIsovaleric acid, butyl esterButanoic acid, 3-methyl-, butyl estern-Butyl 3-methylbutanoateFEMA No. 2218
Weitere Namen anzeigen
FEMA 2218ButylisovaleratBUTYLISOVALERIANAT1-butylisovaleraten-butylisopentanoate
Butyl isovalerate (natural)4UX6V9QM2Jn-Butyl iso-valerateNSC 6187HSDB 6383UNII-4UX6V9QM2JEINECS 203-654-7BRN 1752803
Datenbank-Bezeichner
- CAS
109-19-3- PubChem CID
- 7981
- DTXSID
DTXSID9047621- ChEBI
CHEBI:89723- UNII
- 4UX6V9QM2J
- EC Number
- 203-654-7
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 108
Experimentelle und physikochemische Eigenschaften
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Butyl isovalerate) -> IFRA transparency List
TasteSweet apple-like taste
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.87
0.856-0.859
Flavoring AgentsEU Flavoring substances
Color/FormLiquid
Solubility
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
Warning
H226 (97.4%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1684 reports by companies from 7 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, butyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 3-methyl-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, butyl ester: Human health tier I assessment
Fire PotentialFire hazard: Moderate, via heat, flame (sparks) & oxidizers.
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin irritant; [SAX] A mild skin irritant; [RTECS]
FDA Requirements
Synthetic flavoring substances and adjuvants: Synthetic flavoring substances and adjuvants may be safely used in food in accordance with the following conditions. a) They are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice. b) They conisist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. /Butyl isovalerate is one of many compounds listed/.
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
UsesReportedly present in the oils of two Australian plants; Used as flavoring ingredient; [HSDB]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, butyl ester: ACTIVE
Anwendungen
OccurrenceReported found in the oil from leaves of Eriostemon coxii and Phebalium dentatum; also in apricot, banana, cheeses, olive and plum.
Darstellung
synthetischeBy prolonged boiling of the acid with n-butyl alcohol in benzene in the presence of concentrated H2SO4. By direct esterification of n-Butanol with iso-Valerie acid under azeotropic conditions.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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