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Butyl butyrate
Butanoic acid, butyl ester · BUTYL BUTANOATE · n-Butyl butanoate · N-BUTYL BUTYRATE · FEMA 2186 · Butanoicacidbutylester · Butyl butylate · 1-Butyl butyrate
Identifikatoren & physikalische Daten
| CAS No. | 109-21-7 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCCCOC(=O)CCC |
| InChIKey | XUPYJHCZDLZNFP-UHFFFAOYSA-N |
| PubChem CID | 7983 |
| ChEBI | CHEBI:87429 |
| EC No. | 203-656-8 |
| DTXSID | DTXSID7041702 |
| Lokaler Name | Butylbutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 89,3 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | Density |
| Duftstoffe | Fragrance Ingredient (Butyl butyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.872 at 68 °F (USCG, 1999) - Less dense than waterwill float0.867-0.8710.872 @ 20°C0.869 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.5 mg/mL at 20 °Cmiscible with alcohol, ether, most vegetable oilsslightly soluble in propylene glycol, water1 ml in 3 ml 70% alcohol (in ethanol)0.50g/lSoluble in water. (1 g/L). |
| Flammpunkt | 128 °F (USCG, 1999)121 °F |
| Siedepunkt | 332 °F at 760 mmHg (USCG, 1999)166.00 °C. @ 760.00 mm Hg165 °C166 °C @760 [mm Hg]164-165 °C (lit.) |
| Schmelzpunkt | -133 °F (USCG, 1999)-91.5 °C-92 °C |
| Dampfdruck | 10.34 mmHg (USCG, 1999)1.81 [mmHg]1.32hPa at 20℃ |
| Brechungsindex | n20/D 1.406(lit.) |
| FEMA | 2186 | BUTYL BUTYRATE |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to pale yellow |
| Geruch | at 100.00 %. fruity banana pineapple green cherry tropical fruit ripe fruit juicy fruit |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1%(V) |
| Geruchsschwelle | 0.0048ppm |
| Merck | 14,1556 |
| JECFA Number | 151 |
| BRN | 1747101 |
| Henry-Konstante | 1.7×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 |
| InChIKey | XUPYJHCZDLZNFP-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CCC |
| LogP (Verteilungskoeffizient) | 2.16 at 20℃ |
| CAS Datenbank | 109-21-7(CAS DataBase Reference) |
| NIST chemische Informationen | Butyl butyrate(109-21-7) |
| EPA chemische Informationen | Butyl butyrate (109-21-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, butyl esterButanoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, butyl 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)Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20635Butyl butyrate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, butyl ester: Human health tier I assessment |
| DOT-Kennzeichnung | Class 9 |
| Brandgefahren | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Gesundheitsgefahren | Inhalation or ingestion causes headache, dizziness, nausea, vomiting, and narcosis. Contact with liquid irritates eyes. (USCG, 1999) |
| Gefahrenübersicht | A moderate skin irritant[RTECS] A mild skin and eye irritant[CAMEO] A skin and eye irritantInhalation or ingestion may cause headache, dizziness, nausea, vomiting, and narcosis[CHRIS] A moderate eye, mucous membrane, and respiratory tract irritant[OSHA] Safe when used as a flavoring agent in food[JECFA] An irritantVapors may cause dizziness or suffocationNarcotic in high concentrations[Acros Organics MSDS] |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | BUTYL BUTYRATE reacts with acids to liberate heat along with butyl alcohol and butyric acid. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by interaction with caustic solutions. Flammable hydrogen is generated by mixing with alkali metals and hydrides. May attack some forms of plastics (USCG, 1999). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquid - category 3Flammable liquids - Category 3 |
| Brandbekämpfung | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Erste Hilfe | INHALATION: Move victim to fresh air and call a physiciangive artificial respiration if necessary. |
| Freisetung ohne Brand | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Protective Action Criteria (PAC) | 14 [mg/m3]150 [mg/m3]910 [mg/m3] |
| Personal Protective Equipment (PPE) | All-purpose canister mask or chemical cartridge respiratorglass or face (USCG, 1999) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29156000 |
| RTECS-Nr. | ES8120000 |
| R-Sätze (R) | 10 |
| Toxizität | mouse,LD50,intraperitoneal,8900mg/kg (8900mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979. |
| Sicherheitshinweise (S) | 2-24/25 |
| Gefahrenklasse | 3Aquatic Chronic 2Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in fresh apple, apple juice, banana, orange juice, orange peel oil, melon, strawberry, Passiflora mollisima, soybean, honey and blue cheese.
Verwenden
Butyl butyrate can be used as a reactant to synthesize:N-(Phenylmethyl)butanamide by reacting with benzylamine via ester-amide exchange reaction in the presence of supported graphene oxide catalyst.Cyclohexyl butyrate by acylation reaction with cyclohexanol using a ruthenium pincer PNN complex catalyst.Butyl ether by triiron dodecacarbonyl catalyzed hydrosilylation reaction.
Herstellung & Synthese
synthetische
By passing vapors of n-butyl alcohol over MnO2 or ZnO at 400°C, also by passing vapors of n-butyl alcohol over CuO-VO at 180 to 200°C.