Heptyl isobutyrate
FEMA 2550 · ENT 21506 · HeptyI isobutyrate · HEPTYL ISOBUTYRATE · HEPTYL ISOBUTYRATE 98+% · Heptyl 2-methylpropanoate · PROPANOICACID,2-METHYL-,HEP · HEPTYL ISOBUTYRATE USP/EP/BP
Identifikatoren & physikalische Daten
| CAS No. | 2349-13-5 |
|---|---|
| Summenformel | C11H22O2 |
| Durchschnittliche Molmasse | 186,29 g/mol |
| Monoisotopische Masse | 186,16197994 g/mol |
| SMILES | CCCCCCCOC(=O)C(C)C |
| InChIKey | RFDUMBPGZUIKOG-UHFFFAOYSA-N |
| PubChem CID | 61304 |
| ChEBI | CHEBI:179379 |
| EC No. | 219-076-3 |
| DTXSID | DTXSID6062339 |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 130 |
| SpringerMaterials Properties | Density |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.8625 (15 °C/15 °C)0.863 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in organic solvents(in ethanol) |
| Siedepunkt | 212.00 °C. @ 760.00 mm Hg98 °C (10 mmHg)212 °C(lit.) |
| Brechungsindex | 1.417-1.421n20/D 1.418(lit.) |
| Physical Description | colourless to pale yellow liquid/herbaceous, woody odour |
| Schmelzpunkt | -57.5°C (estimate) |
| FEMA | 2550 | HEPTYL ISOBUTYRATE |
| Flammpunkt | 183 °F |
| Geruch | at 100.00 %. sweet green fruity warm floral apple cherry apricot |
| Geruchsart | fruity |
| JECFA Number | 190 |
| LogP (Verteilungskoeffizient) | 4.24 |
| EPA chemische Informationen | Propanoic acid, 2-methyl-, heptyl ester (2349-13-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.WarningH315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, heptyl esterHeptyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanoic acid, 2-methyl-, heptyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (97.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Beschreibung
Heptyl isobutyrate has a characteristic woody odor with distinctly herbaceous, sweet undernotes and a sweet herbaceous, fruity, and slightly warm, floral taste. Synthesis: By esterification of n-heptanol with isobutyric acid.
Occurrence
Reported found in the essential oil of hops
Verwenden
Heptyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it should be stored in glass or tin con- tainers. it is used in flavors for pineapple, pear, and orange with applications in beverages, ice cream, candy, and baked goods at 1–3 ppm.
Herstellung & Synthese
synthetische
By esterifcation of n-heptanol with isobutyric acid.