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Benzyl-2-methylcrotonat
FEMA 3330 · Benzyl tiglate · (E)-benzyl tiglate · Benzyl Tiglate >Benzyl-2-methylcrotonat · TIGLIC ACID BENZYL ESTER · benzyl 2-methylcrotonate · Benzyl Tiglate USP/EP/BP · BENZYL 2-METHYL-2-BUTENOATE
Identifikatoren & physikalische Daten
| CAS No. | 37526-88-8 |
|---|---|
| Summenformel | C12H14O2 |
| Durchschnittliche Molmasse | 190,24 g/mol |
| Monoisotopische Masse | 190,09937969 g/mol |
| SMILES | C/C=C(\C)C(=O)OCc1ccccc1 |
| InChIKey | QRGSTISKDZCDHV-XCVCLJGOSA-N |
| PubChem CID | 250096 |
| ChEMBL | CHEMBL3186295 |
| ChEBI | CHEBI:187225 |
| EC No. | 253-544-8 |
| DTXSID | DTXSID3047130 |
| Lokaler Name | Benzyl-2-methylcrotonat |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 212 |
| Duftstoffe | Fragrance Ingredient (Benzyl trans-2-methyl-2-butenoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.029-1.0401.031 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol) |
| Siedepunkt | 250 °C139 °C9 mm Hg(lit.) |
| Brechungsindex | 1.515-1.526n20/D 1.522(lit.) |
| Physical Description | colourless liquid with a mushroom odour with rosy undertone |
| FEMA | 3330 | BENZYL TRANS-2-METHYL-2-BUTENOATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. balsamic earthy mushroom vegetable plastic cortex almond nutty |
| Geruchsart | balsamic |
| JECFA Number | 846 |
| BRN | 2556119 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 3.35 |
| CAS Datenbank | 37526-88-8(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)- (37526-88-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 64% (121 of 189) of all reports.WarningH315 (36%): 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 189 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-: Environment tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (36%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29161900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Occurrence
Reported found in clove bud and rose apple (Syz. jambos Alston).
Verwenden
Tiglic Acid Benzyl Ester is found as one of the Geranium essential oils, and essential oil and solvent extracts of Iris planifolia (Mill) from Algeria, possessing antibacterial activity. It is also the starting material in the synthesis of (S)-α-Acetolactic Acid (A163805).
Herstellung & Synthese
synthetische
By direct esterification of tiglic acid with benzyl alcohol under azeotropic conditions.