Grundinformationen
- CAS
97-87-0- Standard-SMILES
CCCCOC(=O)C(C)C- InChIKey
JSLCOZYBKYHZNL-UHFFFAOYSA-N- Summenformel
- C8H16O2
- Durchschnittliche Molmasse
- 144,21 g/mol
- Monoisotopische Masse
- 144,11502975
Überblick
Butylisobutyrate is a carboxylic ester.
Namen und Bezeichner
- Bevorzugter Name
- Butyl isobutyrate
- IUPAC
- butyl 2-methylpropanoate
- Lokaler Name
- Butylisobutyrat
- Englischer Name
- Butyl isobutyrate
- Summenformel
- C8H16O2
- Molmasse
- 144.21
Namen und Synonyme
Butyl isobutyrate97-87-0Butyl 2-methylpropanoateButyl isobutanoatePropanoic acid, 2-methyl-, butyl esterIsobutyric acid, butyl estern-Butyl isobutyrateFEMA No. 2188MFCD00048773PW9UJ5C0F3Isobutyric acid n-butyl esterButyl ester of 2-methylpropanoic acid
Weitere Namen anzeigen
FEMA 2188Propanoicacid,2-methyl-,butylesterButylisobutyratBUTYL-ISOBUTYRATbutylisobutanoateButylIsobutyrate>
Butyl isobutyrate; n-Butyl isobutyrateBUTYLISOBUTYRATEButyl isobutyrate (natural)Isobutyric Acid Butyl EsterEINECS 202-614-6UNII-PW9UJ5C0F3AI3-24261Isobutyric acid, butyl ester (6CI,7CI,8CI)
Datenbank-Bezeichner
- CAS
97-87-0- PubChem CID
- 7353
- DTXSID
DTXSID9073888- ChEBI
CHEBI:179935- UNII
- PW9UJ5C0F3
- EC Number
- 202-614-6
- Nikkaji
- J361A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 97,4
Experimentelle und physikochemische Eigenschaften
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Butyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.859-0.864
Flavoring AgentsEU Flavoring substances
Solubility
miscible in alcohol, ether, most fixed oils; insoluble in glycerin, propylene glycol, water
1 ml in 7 ml 60% alcohol (in ethanol)
Boiling Point
156.00 to 158.00 °C. @ 760.00 mm Hg
166 °C
Melting Point< 25 °C
Refractive Index1.401-1.404
Physical Description
Liquid; [Sigma-Aldrich MSDS]
Solid
colourless liquid/fresh fruity,apple-pineapple odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -88.07 °C · -88.07°C (estimate)
- Siedepunkt
- 155 · 155-156 °C(lit.)
- Dichte
- 0.862 g/mL · 0.862 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.401(lit.)
- FEMA
- 2188 · 2188 | BUTYL ISOBUTYRATE
- Flammpunkt
- 110 °F · 110 °F
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Geruch (Odor)
- 100 % · at 100.00 %. sweet fruity green tropical apple banana
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Odor Threshold
- 0.022 ppm · 0.022ppm
- JECFA Number
- 188 · 188
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
- InChIKey
- JSLCOZYBKYHZNL-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)C(C)C
- LogP
- 2.65 · 2.65
- CAS Datenbank
- 97 · 97-87-0(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Propanoic acid, 2-methyl-, butyl ester(97-87-0)
- EPA chemische Informationen
- 2 · Propanoic acid, 2-methyl-, butyl ester (97-87-0)
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 (100%): 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 1641 reports by companies from 4 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, butyl ester
Propanoic acid, 2-methyl-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, butyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Sicherheitsdaten
- wgk
- 2
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156000
- RTECS-Nr.
- UA2466945
- risk_code
- 10-36/37/38
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Anwendungen
OccurrenceReported present in Roman chamomile essential oil, papaya, quince, apple, honey, apricot, banana and cheeses.
Darstellung
synthetischePrepared from the corresponding acid and n-butyl alcohol by esterification in the presence of concentrated H2SO4 with or without solvent (boiling benzene). Or Butyl isobutyrate is formed by direct esterificalion of n-Butyl alcohol with iso-Butyric acid under azeotropic conditions.
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