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Hexylbutyrat
HEXYL BUTANOATE · FEMA 2568 · Hexylbutyrat · HEXYL BUTYRATE · 1-hexylbutyrate · HEXYL-N-BUTYRATE · Hexyl butyrate63 · n-hexylbutanoate
Identifikatoren & physikalische Daten
| CAS No. | 2639-63-6 |
|---|---|
| Summenformel | C10H20O2 |
| Durchschnittliche Molmasse | 172,26 g/mol |
| Monoisotopische Masse | 172,14632988 g/mol |
| SMILES | CCCCCCOC(=O)CCC |
| InChIKey | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
| PubChem CID | 17525 |
| ChEMBL | CHEMBL3182794 |
| ChEBI | CHEBI:87559 |
| EC No. | 220-136-6 |
| DTXSID | DTXSID8047559 |
| Lokaler Name | Hexylbutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 110 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | Density |
| Duftstoffe | Fragrance Ingredient (Hexyl butyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.858-0.8690.851 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | (in ethanol)20.3mg/L at 20℃ |
| Siedepunkt | 204.00 to 206.00 °C. @ 760.00 mm Hg208 °C205 °C(lit.) |
| Schmelzpunkt | -78 °C-78°C |
| Brechungsindex | 1.413-1.419n20/D 1.417(lit.) |
| Physical Description | LiquidColorless liquid[Sigma-Aldrich MSDS]colourless to pale yellow liquid with a fruity, apricot odour |
| Dampfdruck | 30Pa at 20℃ |
| FEMA | 2568 | HEXYL BUTYRATE |
| Flammpunkt | 178 °F |
| Lagerbedingungen | Store below +30°C. |
| Farbe | Colorless to Almost colorless |
| Geruch | at 10.00 % in dipropylene glycol. green sweet fruity apple waxy soapy |
| Geruchsart | green |
| Biologische Quelle | synthetic |
| JECFA Number | 153 |
| Henry-Konstante | 1.1×10-2 mol/(m3Pa) at 25℃, Dupeux et al. (2022) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 |
| InChIKey | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
| SMILES | CCCCCCOC(=O)CCC |
| LogP (Verteilungskoeffizient) | 4.4 at 35℃ |
| CAS Datenbank | 2639-63-6(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, hexyl ester(2639-63-6) |
| EPA chemische Informationen | Butanoic acid, hexyl ester (2639-63-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 98.3% (1650 of 1679) of all reports.Not ClassifiedAggregated GHS information provided per 1679 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, hexyl esterButanoic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, hexyl 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: Hexyl butyrate (EC: 220-136-6)Hexyl butyrate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, hexyl ester: Human health tier I assessment |
| Gefahrenübersicht | A mild skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] See 2-Ethylhexyl acetate. |
| Hazard Classes and Categories | Not Classified |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3272 |
| Zollcode | 2915 60 19 |
| RTECS-Nr. | ET4203000 |
| R-Sätze (R) | 10 |
| Toxizität | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Sicherheitshinweise (S) | 16 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
Hexyl butyrate has a characteristic fruity (apricot) odor and a sweet taste suggestive of pineapple. May be synthesized from butyric acid and n-hexyl alcohol in the presence of HCL.
Occurrence
Reported found in the essential oils of lavender and lavandin and in the oil from fruits of Heracleum giganteum. Also reported found in apple, apricot, banana, citrus peel oils, cranberry, guava, grapes, strawberry fruit and jam, thymus, Gruyere cheese, beer, cognac, rum, cider, tea, passion fruit, plum, plumcot, starfruit, mango, mountain papaya, Chinese quince peel and hog plum (Spondias mombins L.)
Herstellung & Synthese
synthetische
From butyric acid and n-hexyl alcohol in the presence of HCl