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2-Hydroxybenzoesäure-2-methylpropylester
FEMA 2213 · Orchindone · Isobuty Salicylate · ISOBUTYL SALICYLATE · ISOBUTYL SALICYLATE FCC · Salicylic acid isobutyl · Isobutyl Salicylate >2-methylpropyl salicylate · 2-Isobutoxycarbonylphenol
Identifikatoren & physikalische Daten
| CAS No. | 87-19-4 |
|---|---|
| Summenformel | C11H14O3 |
| Durchschnittliche Molmasse | 194,23 g/mol |
| Monoisotopische Masse | 194,0942943 g/mol |
| SMILES | CC(C)COC(=O)c1ccccc1O |
| InChIKey | PTXDBYSCVQQBNF-UHFFFAOYSA-N |
| PubChem CID | 6873 |
| ChEMBL | CHEMBL2260712 |
| ChEBI | CHEBI:173947 |
| EC No. | 201-729-9 |
| DTXSID | DTXSID3047186 |
| Lokaler Name | 2-Hydroxybenzoesäure-2-methylpropylester |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 189 |
| SpringerMaterials Properties | Dielectric constant |
| Duftstoffe | Fragrance Ingredient (Isobutyl salicylate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 4.000 |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.062-1.0691.064 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water, glycerolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)19.5mg/L at 20℃ |
| Siedepunkt | 261.00 °C. @ 760.00 mm Hg260 °C267 °C(lit.) |
| Schmelzpunkt | -6 °C5.9°C |
| Brechungsindex | 1.506-1.570n20/D 1.509(lit.) |
| Physical Description | Liquidcolourless to pale yellow liquid with a somewhat harsh, floral, herbaceous odour |
| Dampfdruck | 5Pa at 20℃ |
| FEMA | 2213 | ISOBUTYL SALICYLATE |
| Flammpunkt | 230 °F |
| pKa (Säurekonstante) | 8.11±0.30(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 10.00 % in dipropylene glycol. clover herbal orchid floral |
| Geruchsart | floral |
| JECFA Number | 902 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 4.09 at 21.9℃ |
| CAS Datenbank | 87-19-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2-hydroxy-, 2-methylpropyl ester(87-19-4) |
| EPA chemische Informationen | Benzoic acid, 2-hydroxy-, 2-methylpropyl ester (87-19-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1693 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-hydroxy-, 2-methylpropyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, 2-hydroxy-, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, 2-methylpropyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: Isobutyl salicylate (EC: 201-729-9)Benzoic acid, 2-hydroxy-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2918.23.5000 |
| RTECS-Nr. | VO4320000 |
| R-Sätze (R) | 22 |
| Toxizität | The acute oral LD50 value in rats was reported as 1.56 g/kg (1.32-1.80 g/kg) and the acute dermal LD50 value in rabbits as > 5 g/kg |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
Anwendungen & Verwendung
Beschreibung
Isobutyl salicylate has an orchid, wintergreen-like odor similar to amyl salicylate and a bitter taste. May be synthesized by esterification of isobutyl alcohol and salicylic acid.
Occurrence
Has apparently not been reported to occur in nature
Verwenden
isobutyl salicylate is used as a reactant in the new boron(III)-catalyzed esterifications and amidations of carboxylic acids and Ritter addition reaction.
Herstellung & Synthese
synthetische
By esterification of isobutyl alcohol and salicylic acid.