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Ethyl-2-methylpenta-3,4-dienoat
FEMA 3678 · FEMA 3678 USP/EP/BP · berry pentadienoate · ETHYL 2-METHYL-3,4-PENTADIENOATE · ethyl 2-methylpenta-3,4-dienoate · 4-pentadienoicacid,2-methyl-ethylester · 2-Methyl-3,4-pentadienoicacidethylester · 3,4-Pentadienoic acid, 2-methyl-, ethyl ester
Identifikatoren & physikalische Daten
| CAS No. | 60523-21-9 |
|---|---|
| Summenformel | C8H12O2 |
| Durchschnittliche Molmasse | 140,18 g/mol |
| Monoisotopische Masse | 140,08372962 g/mol |
| SMILES | C=C=CC(C)C(=O)OCC |
| InChIKey | DDZLNKMWFGDTAX-UHFFFAOYSA-N |
| PubChem CID | 62166 |
| ChEBI | CHEBI:195726 |
| EC No. | 262-278-1 |
| DTXSID | DTXSID30866813 |
| Lokaler Name | Ethyl-2-methylpenta-3,4-dienoat |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 155 |
| Dichte | 0.922-0.9280.886±0.06 g/cm3(Predicted) |
| Löslichkeit | (in ethanol)599.2 mg/L (EPI Suite) |
| Siedepunkt | 160 °C172.6±10.0 °C(Predicted) |
| Brechungsindex | 1.446-1.452 |
| Dampfdruck | 0.9 mm Hg at 20 (EPI Suite) |
| FEMA | 3678 | ETHYL 2-METHYL-3,4-PENTADIENOATE |
| Flammpunkt | 50℃ |
| Geruch | at 100.00 %. fruity tropical tutti frutti rummy green strawberry earthy berry |
| Geruchsart | fruity |
| JECFA Number | 353 |
| InChI | InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3 |
| InChIKey | DDZLNKMWFGDTAX-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C(C)C=C=C |
| LogP (Verteilungskoeffizient) | 2.02 |
| EPA chemische Informationen | 3,4-Pentadienoic acid, 2-methyl-, ethyl ester (60523-21-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 226 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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: 3,4-Pentadienoic acid, 2-methyl-, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/252353,4-Pentadienoic acid, 2-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Acute Tox. 4 (99.6%) |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Beschreibung
Ethyl 2-methyl-3,4-pentadienoate (3,4-Pentadienoic acid, 2-methyl-, ethyl ester) is a relatively safe fragrance ingredient. Based on available data, it has no genotoxic, mutagenic, or photoirritation/photosensitization concerns. Its risk quotient (VoU) is < 1 based on its current use (VoU) in Europe and North America (i.e., predicted environmental concentration/predicted no-effect concentration [PEC/PNEC])[1].