HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Ethylbuttersure
Acetic acid, diethyl- · FEMA 2429 · 2-ethylbutyric · DIETHYLACETIC ACID · Aceticacid,diethyl- · 2-ETHYL BUTANOIC ACID · (C2H5)2CHCOOH · 2-Ethylbutansαure
Identifikatoren & physikalische Daten
| CAS No. | 88-09-5 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | CCC(CC)C(=O)O |
| InChIKey | OXQGTIUCKGYOAA-UHFFFAOYSA-N |
| PubChem CID | 6915 |
| ChEMBL | CHEMBL184290 |
| ChEBI | CHEBI:173424 |
| EC No. | 201-796-4 |
| DTXSID | DTXSID2041418 |
| Lokaler Name | 2-Ethylbuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 74,6 |
| Stoffklassen | Other Classes -> Organic Acids |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (2-Ethylbutyric acid) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.68 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.917-0.9220.92 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 18 mg/mL at 20 °Cmiscible with alcohol, ethersoluble in water 1 ml in 65 ml(in ethanol)18g/l18 g/L (20 ºC) |
| Siedepunkt | 99.00 to 101.00 °C. @ 18.00 mm Hg99 °C (18 mm Hg)99-101 °C/18 mmHg (lit.) |
| Schmelzpunkt | -15 °C-16--13 °C (lit.) |
| Dampfdruck | 0.18 [mmHg]0.08 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.413(lit.) |
| FEMA | 2429 | 2-ETHYLBUTYRIC ACID |
| Flammpunkt | 190 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | pKa: 4.751(25°C) |
| Farbe | Colorless to Almost colorless |
| Geruch | at 10.00 % in propylene glycol. acidic fruity whiskey dry berry |
| pH | 3 (18g/l, H2O, 20℃) |
| Explosionsgrenze | 1.4%(V) |
| Geruchsart | acidic |
| Biologische Quelle | synthetic |
| Merck | 14,3110 |
| JECFA Number | 257 |
| BRN | 1098634 |
| Henry-Konstante | 6.2×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey | OXQGTIUCKGYOAA-UHFFFAOYSA-N |
| SMILES | CCC(CC)C(O)=O |
| LogP (Verteilungskoeffizient) | 1.68 |
| CAS Datenbank | 88-09-5(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 2-ethyl-(88-09-5) |
| EPA chemische Informationen | 2-Ethylbutyric acid (88-09-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH311 (97.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P337+P317, P361+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1653 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 2-ethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 13-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/247202-Ethylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A reproductive/developmental oral study of rats produced increased kidney weights (without corresponding histopathology), no adverse effects on sexual organs or reproductive parameters, and decreased birth index with NOAEL's of 10 mg/kg/day in males, 50 mg/kg/day in females, 250 mg/kg/day for reproductive toxicity, and 50 mg/kg/day for developmental toxicity[OECD SIDS] Dermal LD50 (rabbit) = 520 uL/kg[RTECS] A mild skin, mucous membrane, and severe eye irritantHarmful by skin absorption[Acros Organics MSDS] |
| Hazard Classes and Categories | Acute Tox. 3 (97.3%)Flammable liquids - Category 4 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29159080 |
| RTECS-Nr. | ET1400000 |
| R-Sätze (R) | 21-36/37/38-34 |
| Toxizität | LD50 orally in Rabbit: 2200 mg/kg LD50 dermal Rabbit 478 mg/kg |
| Gefahrensymbole | C,Xn |
| Sicherheitshinweise (S) | 26-36/37/39-45-36 |
| Gefahrenklasse | 8Acute Tox. 3 DermalEye Irrit. 2Skin Irrit. 2STOT RE 2 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Selbstentzündungstemperatur | 345 °C |
Anwendungen & Verwendung
Occurrence
Reported found in guava fruit, wheaten bread and cheeses (Parmesan, blue, cheddar, provolone, Romano and goat), apple, banana, grape, melon, papaya, peach, pineapple and more.
Verwenden
2-Ethylbutyric Acid is a flavoring agent that is a clear liquid, color- less, with a rancid odor. it is miscible in alcohol and ether, sparingly soluble in water, and is obtained by chemical synthesis.
Herstellung & Synthese
synthetische
By catalytic oxidation of diethylacetaldehyde or by decarboxylation of diethylmalonic acid.