HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methylisovalerat
Methyl 3-methylbutanoate · FEMA 2753 · METHYL ISOVALERATE · METHYL ISOPENTANOATE · MethylIsovalerate>Methylisovalerate,98% · methyl3-methylbutyrate · METHYL ISO VALERIANATE · Isovaleric acid methyl
Identifikatoren & physikalische Daten
| CAS No. | 556-24-1 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | COC(=O)CC(C)C |
| InChIKey | OQAGVSWESNCJJT-UHFFFAOYSA-N |
| PubChem CID | 11160 |
| ChEBI | CHEBI:89832 |
| EC No. | 209-117-3 |
| DTXSID | DTXSID5060300 |
| Lokaler Name | Methylisovalerat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 76,6 |
| Stoffklassen | Flammable agents - 3rd degree |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Methyl isovalerate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.82 |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.852-0.8570.881 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in alcohol, most fixed oilsinsoluble water(in ethanol)soluble in Chloroform, Ethyl Acetate |
| Siedepunkt | 114.00 to 115.00 °C. @ 760.00 mm Hg115-117 °C114-115 °C (lit.) |
| Brechungsindex | 1.413-1.416n20/D 1.393(lit.) |
| Physical Description | Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.colourless liquid/herbaceous, fruity odour |
| Schmelzpunkt | -91°C (estimate) |
| FEMA | 2753 | METHYL ISOVALERATE |
| Flammpunkt | 58 °F |
| Farbe | Colorless to Almost colorless |
| Wichte | 0.88 |
| Geruch | at 10.00 % in dipropylene glycol. strong apple fruity pineapple |
| Geruchsart | fruity |
| Geruchsschwelle | 0.0022ppm |
| Biologische Quelle | synthetic |
| Merck | 14,6093 |
| JECFA Number | 195 |
| BRN | 1699922 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 |
| InChIKey | OQAGVSWESNCJJT-UHFFFAOYSA-N |
| SMILES | COC(=O)CC(C)C |
| LogP (Verteilungskoeffizient) | 1.59 |
| CAS Datenbank | 556-24-1(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 3-methyl-, methyl ester(556-24-1) |
| EPA chemische Informationen | Butanoic acid, 3-methyl-, methyl ester (556-24-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (95.5%): 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 1646 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-methyl-, methyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, 3-methyl-, methyl ester: Environment tier I assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| Gesundheitsgefahren | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| DOT-Nummer und Handbuch | 2400 130 |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | METHYL ISOVALERATE 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. |
Anwendungen & Verwendung
Beschreibung
Methyl isovalerate has a strong, pungent, apple-like odor and a bitter flavor. It may be prepared by esterification of isovaleric acid with methyl alcohol at the boil in the presence of concentrated H2SON4.
Occurrence
Reported found in the juice of a few varieties of Florida oranges, pineapple, apple, banana, bilberry, blueberry, strawberry, melon, peas, peppermint oil, pepper, blue, Gruyere and parmesan cheese, coffee, honey, olive, mushroom, jackfruit, cherimoya, sage, custard apple, nectarine, lamb’s lettuce and cape gooseberry
Herstellung & Synthese
synthetische
By esterification of isovaleric acid with methyl alcohol at the boil in the presence of concentrated H2SO4.