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Isopropylisobutyrat
ISOPROPYL ISOBUTYRATE · FEMA 2937 · Isopropyl 2-methylpropanoate · ISOBUTYRIC ACID ISOP · iso-C3H7C(O)OCH(CH3)2 · lsopropyl isobutyrate · Isopropyl isobutanoate · IsopropylIsobutyrate>propan-2-yl 2-methylpropanoate
Identifikatoren & physikalische Daten
| CAS No. | 617-50-5 |
|---|---|
| Summenformel | C7H14O2 |
| Durchschnittliche Molmasse | 130,18 g/mol |
| Monoisotopische Masse | 130,09937969 g/mol |
| SMILES | CC(C)OC(=O)C(C)C |
| InChIKey | WVRPFQGZHKZCEB-UHFFFAOYSA-N |
| PubChem CID | 12044 |
| ChEBI | CHEBI:179991 |
| EC No. | 210-517-5 |
| DTXSID | DTXSID10862297 |
| Lokaler Name | Isopropylisobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 95,1 |
| Stoffklassen | Flammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.845-0.850 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in most organic solvents(in ethanol) |
| Siedepunkt | 120.00 to 121.00 °C. @ 760.00 mm Hg121 °C120 °C |
| Brechungsindex | 1.394-1.399n20/D 1.388(lit.) |
| Physical Description | Isopropyl isobutyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.colourless to pale yellow liquid |
| Schmelzpunkt | -95.2°C (estimate) |
| FEMA | 2937 | ISOPROPYL ISOBUTYRATE |
| Flammpunkt | 20 °C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | Very diffusive, light, refreshingly fruity odor |
| Geruchsart | fruity |
| Geruchsschwelle | 0.035ppm |
| JECFA Number | 309 |
| LogP (Verteilungskoeffizient) | 1.93 |
| CAS Datenbank | 617-50-5(CAS DataBase Reference) |
| EPA chemische Informationen | Propanoic acid, 2-methyl-, 1-methylethyl ester (617-50-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 68.4% (91 of 133) of all reports.DangerH225 (31.6%): Highly Flammable liquid and vapor [Danger 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 133 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, 1-methylethyl esterPropanoic acid, 2-methyl-, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standardThe 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.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| Gesundheitsgefahren | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· Inhalation or contact with material may irritate or burn skin and eyes. |
| DOT-Nummer und Handbuch | 2406 127 |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | ISOPROPYL ISOBUTYRATE 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. |
| DOT Hazard Classification | Isopropyl isobutyrateUN2406Class 3 Flammable and combustible liquid (49 eCFR § 173.120) |
Anwendungen & Verwendung
Beschreibung
Isopropyl isobutyrate has an intense, fruity, ether-like odor. May be prepared by boiling isobutyryl chloride and isopropyl alcohol.
Occurrence
Reported found in laurel.
Verwenden
Isopropyl Isobutyrate is a useful reactant in organic synthesis.It is also used occasionally in flavor compositions as a modifier for higher and lower alkylbutyrates in Pineapple, Apricot, Pear and in certain types of Citrus complex flavors. It is the lightest and freshest tasting of all four Propylbutyrates. The concentration of this ester in finished products will vary from 10 to 100 ppm.
Herstellung & Synthese
synthetische
By boiling isobutyl chloride and isopropyl alcohol.