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Propylpropionat
FEMA 2958 · N-PROPYL PROPIONATE · n-Propyl propanoate · Propionoic aci · PROPYLPROPANOATE · PROPYL PROPIONATE · 1-propylpropanoate · Propyl phenylacetat
Identifikatoren & physikalische Daten
| CAS No. | 106-36-5 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | CCCOC(=O)CC |
| InChIKey | MCSINKKTEDDPNK-UHFFFAOYSA-N |
| PubChem CID | 7803 |
| ChEMBL | CHEMBL3185284 |
| ChEBI | CHEBI:89828 |
| EC No. | 203-389-7 |
| DTXSID | DTXSID4042337 |
| Lokaler Name | Propylpropionat |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 68,9 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Propyl propionate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.71 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.873-0.8790.881 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 5.3 mg/mL at 25 °Cmiscible with alcohol, ether, propylene glycolsoluble 1 ml in 200 ml water1 ml in 1 ml 95% alcohol (in ethanol)5g/lSoluble in water. (5g/L). |
| Siedepunkt | 122.00 to 124.00 °C. @ 760.00 mm Hg122-124 °C122-124 °C(lit.) |
| Schmelzpunkt | -75.9 °C−76 °C(lit.) |
| Brechungsindex | 1.391-1.396n20/D 1.393(lit.) |
| Physical Description | Liquidcolourless to pale yellow liquid with a fruity (apple, banana, pineapple) odour |
| Dampfdichte | 4 (vs air) |
| Dampfdruck | 18.53hPa at 25℃ |
| FEMA | 2958 | PROPYL PROPIONATE |
| Flammpunkt | 76 °F |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Wichte | 0.882 (20/4℃) |
| Geruch | Winey-fruity, Melon-like odor with a mildly fermented note |
| Biologische Quelle | synthetic |
| Geruchsart | chemical |
| Explosionsgrenze | 1.3%(V) |
| Geruchsschwelle | 0.058ppm |
| JECFA Number | 142 |
| Merck | 14,7867 |
| BRN | 1699993 |
| Henry-Konstante | 2.6×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 4.7(20℃) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3 |
| InChIKey | MCSINKKTEDDPNK-UHFFFAOYSA-N |
| SMILES | CCCOC(=O)CC |
| LogP (Verteilungskoeffizient) | 1.85 at 25℃ |
| Oberflächenspannung | 24.1mN/m at 298.15K |
| CAS Datenbank | 106-36-5(CAS DataBase Reference) |
| NIST chemische Informationen | Propanoic acid, propyl ester(106-36-5) |
| EPA chemische Informationen | Propanoic acid, propyl ester (106-36-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.6% (11 of 1970) of reports.H226 (99.2%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, propyl esterPropanoic acid, propyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, propyl 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: Propyl propionate (EC: 203-389-7)Propyl propionate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Flam. Liq. 3 (99.2%)Flammable liquid - category 3 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 2 |
| Zollcode | 29155090 |
| RTECS-Nr. | UF7100000 |
| R-Sätze (R) | 10-20-2017/10/20 |
| Toxizität | mammal (species unspecified),LC50,inhalation,16900mg/m3 (16900mg/m3),Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986. |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24 |
Anwendungen & Verwendung
Occurrence
Reported found among the volatile constituents of grape var. white sauvignon. Also reported found in fresh apple, apple juice, apricot, melon, papaya, pear, Gruyere de Comte cheese, rum, cider, popcorn, durian, olive, malt whiskey and coffee.
Verwenden
Propyl propionate is a general reagent which can be used in various transesterification reactions. It is used as Solvent for nitrocellulose, paints, varnishes, lacquers, coating agents.
Herstellung & Synthese
synthetische
Propyl propionate was synthesized by esterification of propyl alcohol with the corresponding acid in the presence of concentrated H2SO4, or in the presence of BF3.