HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methyl-2-butenylacetat
3-METHYL-2-BUTENYL ACETATE · 3-METHYL-2-BUTEN-1-YL ACETATE · PRENYLACETAT · Sorbate ester · PRENYL ACETATE · ISOPENTY CETATE · VERTENOL-ACETATE · 3-methyl-2-butenyl
Identifikatoren & physikalische Daten
| CAS No. | 1191-16-8 |
|---|---|
| Summenformel | C7H12O2 |
| Durchschnittliche Molmasse | 128,17 g/mol |
| Monoisotopische Masse | 128,08372962 g/mol |
| SMILES | CC(=O)OCC=C(C)C |
| InChIKey | XXIKYCPRDXIMQM-UHFFFAOYSA-N |
| PubChem CID | 14489 |
| ChEMBL | CHEMBL3560443 |
| ChEBI | CHEBI:173486 |
| EC No. | 214-730-4 |
| DTXSID | DTXSID9047128 |
| Lokaler Name | 3-Methyl-2-butenylacetat |
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 | 9 |
| Formalladung | 0 |
| Komplexität | 121 |
| LogP (Verteilungskoeffizient) | 1.650 |
| Dichte | 0.911-0.9220.917 g/mL at 25 °C(lit.) |
| Löslichkeit | Practically insoluble to insoluble in waterSoluble (in ethanol)H2O: insoluble4.3g/L at 20℃ |
| Siedepunkt | 151.00 to 152.00 °C. @ 752.00 mm Hg148-149 °C151-152 °C752 mm Hg(lit.) |
| Brechungsindex | 1.424-1.428n20/D 1.43(lit.) |
| Physical Description | Dry PowderLiquidCBIColourless liquidNatural green apple banana aroma |
| Kovats Retention Index | 902905900909895901904917.9919929914918915925922923125112561249124812001250124312661254 |
| Schmelzpunkt | -62.68°C (estimate) |
| Dampfdruck | 2.6hPa at 20℃ |
| FEMA | 4202 | PRENYL ACETATE |
| Flammpunkt | 121 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Farbe | Colorless to Almost colorless |
| Wichte | 0.917 |
| Geruch | at 1.00 % in propylene glycol. sweet fresh banana fruity jasmin ripe heliotrope balsam |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 1827 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 |
| InChIKey | XXIKYCPRDXIMQM-UHFFFAOYSA-N |
| SMILES | CC(=O)OC\C=C(\C)C |
| LogP (Verteilungskoeffizient) | 2 at 23℃ |
| CAS Datenbank | 1191-16-8(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Buten-1-ol, 3-methyl-, acetate(1191-16-8) |
| EPA chemische Informationen | 2-Buten-1-ol, 3-methyl-, acetate (1191-16-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (> 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 1901 reports by companies from 4 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Buten-1-ol, 3-methyl-, acetateRegulation (EC) No 1831/2003 (amended)2-Buten-1-ol, 3-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-ol, 3-methyl-, 1-acetate 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: 13-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/127912-Buten-1-ol, 3-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (> 99.9%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29153900 |
| RTECS-Nr. | EM9473700 |
| R-Sätze (R) | 10 |
| Sicherheitshinweise (S) | 16-24/25 |
| Gefahrenklasse | 3Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in ylang ylang oil (0.33%), ylang ylang oil I, Cananga odorata Hook.f. and Thomas. (0.89%), ylang ylang oil II, Cananga odorata Hook. f. and Thomas. (0.08%), ylang ylang oil III (0.02%)