Identifikatoren & physikalische Daten
| CAS No. | 2396-77-2 |
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| Summenformel | C7H12O2 |
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| Durchschnittliche Molmasse | 128,17 g/mol |
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| Monoisotopische Masse | 128,08372962 g/mol |
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| SMILES | CCCC=CC(=O)OC |
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| InChIKey | GFUGBRNILVVWIE-UHFFFAOYSA-N |
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| PubChem CID | 61310 |
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| EC No. | 607-296-6 |
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| DTXSID | DTXSID2062375 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
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| Polarare Oberfläche (TPSA) | 26,3 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 9 |
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| Formalladung | 0 |
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| Komplexität | 105 |
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| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| Dichte | 0.911-0.916 |
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| Aromastoffe | EU Flavoring substances |
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| Löslichkeit | Very slightly soluble in watersoluble in oilsSoluble (in ethanol) |
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| Siedepunkt | 168-170 °C |
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| Brechungsindex | 1.423-1.429 |
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| Physical Description | Colourless mobile liquidFruity aroma |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): 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 156 reports by companies from 1 notifications to the ECHA C&L Inventory. |
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| Regulatorische Informationen | Chemical: 2-Hexenoic acid, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Hexenoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
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