Grundinformationen
- Standard-SMILES
CCOC(=O)C(C)CC- InChIKey
HCRBXQFHJMCTLF-UHFFFAOYSA-N- Summenformel
- C7H14O2
- Durchschnittliche Molmasse
- 130,18 g/mol
- Monoisotopische Masse
- 130,09937969
Überblick
Ethyl-2-methyl butyrate appears as a colorless oily liquid with a fruity odor. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 2-methylbutyrate
- IUPAC
- ethyl 2-methylbutanoate
- Lokaler Name
- Ethyl-2-methylbutyrat
- Englischer Name
- Ethyl 2-methylbutyrate
- Summenformel
- C7H14O2
- Molmasse
- 130.18
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
7452-79-1- PubChem CID
- 24020
- DTXSID
DTXSID3052488- ChEBI
CHEBI:88452- UNII
- L1T4AB29DS
- EC Number
- 231-225-4
- Nikkaji
- J124.069B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 88,9
Experimentelle und physikochemische Eigenschaften
Solubility
soluble in alcohol, propylene glycol; very slightly soluble in water; miscible with most fixed oils
(in ethanol)
Boiling Point
132.00 to 133.00 °C. @ 760.00 mm Hg
133 °C
Physical Description
Ethyl-2-methyl butyrate appears as a colorless oily liquid with a fruity odor. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes.
Dry Powder; Liquid; Liquid; CBI
colourless liquid/strong, green-fruity, apple-like odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -93.23 °C · -93.23°C (estimate)
- Siedepunkt
- 133 °C · 133 °C (lit.)
- Dichte
- 0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
- Dampfdruck
- 11.73 hPa · 11.73hPa at 20℃
- FEMA
- 2443 · 2443 | ETHYL 2-METHYLBUTYRATE
- Brechungsindex
- 20 · n20/D 1.397(lit.)
- Flammpunkt
- 79 °F · 79 °F
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless
- PH
- 7 · 7 (H2O)
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. sharp sweet green apple fruity
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 600 mg/L · 600mg/L at 20℃
- JECFA Number
- 206 · 206
- BRN
- 1720887 · 1720887
- Henry's Law Constant
- 1.4 · 1.4×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
- InChIKey
- HCRBXQFHJMCTLF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C)CC
- LogP
- 2 at · 2 at 20℃
- CAS Datenbank
- 7452 · 7452-79-1(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Butanoic acid, 2-methyl-, ethyl ester(7452-79-1)
- EPA chemische Informationen
- 2 · Ethyl 2-methylbutyrate (7452-79-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (> 99.9%): 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)
Aggregated GHS information provided per 1873 reports by companies from 5 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl-, ethyl 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: Ethyl 2-methylbutyrate (EC: 231-225-4)
Ethyl 2-methylbutyrate: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
ETHYL-2-METHYL BUTYRATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Sicherheit und Schutzausrüstung
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29159080
- risk_code
- 10
- safety_code
- 16-24/25
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Butanoic acid, 2-methyl-, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in nature; the ethyl l-methylbutyrate has been identified in strawberry juice; because of the presence of the asymmetric carbon, the compound should exhibit optically active forms as well as the racemic form; however, only the d-form and the racemic form are known. Reported found in apple juice, orange and grapefruit juice, bilberry, pineapple, strawberry, cheeses, milk, cognac, rum, whiskey, cider, mango, mountain papaya, spineless monkey orange (Strychnos madagasc.), Chinese quince and German chamomile oil.
Darstellung
synthetischeThe racemic form can be prepared catalytically by several methods: from butene and Ni(CO)4 under nitrogen in ethyl alcohol/acetic acid solution, or from ethylene and CO under pressure using HBF4 and HF as catalysts.
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