HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 70701Erstellt: 26. Oktober 2026
Allylacetoacetat
ALLYL ACETOACETATE · Allyl 3-oxobutanoate · Butanoic acid, 3-oxo-, 2-propenyl ester · AC-ALLYL · Allyl acetylacetate · Allyl 3-oxo-butyrate · Allylacetoacetate,98% · Allyl Acetoacetate >Acetessigsureallylester
https://huagongshe.com/de/chemical/70701
Identifikatoren & physikalische Daten
| CAS No. | 1118-84-9 |
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| Summenformel | C7H10O3 |
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| Durchschnittliche Molmasse | 142,15 g/mol |
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| Monoisotopische Masse | 142,06299418 g/mol |
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| SMILES | C=CCOC(=O)CC(C)=O |
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| InChIKey | AXLMPTNTPOWPLT-UHFFFAOYSA-N |
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| PubChem CID | 70701 |
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| EC No. | 214-269-9 |
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| DTXSID | DTXSID40149740 |
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| Lokaler Name | Allylacetoacetat |
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Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
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| Polarare Oberfläche (TPSA) | 43,4 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 5 |
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| Schwere Atome | 10 |
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| Formalladung | 0 |
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| Komplexität | 149 |
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| Stoffklassen | Other Classes -> Other Organic Compounds |
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| SpringerMaterials Properties | Optical coefficient |
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| Dampfdruck | 1.0 [mmHg]0.2 hPa (20 °C) |
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| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS] |
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| Schmelzpunkt | -70 °C |
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| Siedepunkt | 194-195 °C737 mm Hg(lit.) |
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| Dichte | 1.037 g/mL at 25 °C(lit.) |
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| Brechungsindex | n20/D 1.439(lit.) |
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| Flammpunkt | 75 °C |
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| Lagerbedingungen | Sealed in dry,2-8°C |
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| Löslichkeit | 48g/l50 g/L (20 ºC) |
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| pKa (Säurekonstante) | 10.53±0.46(Predicted) |
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| Aggregatzustand | clear liquid |
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| Farbe | Colorless to Light yellow to Light orange |
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| pH | 3.7 (48g/l, H2O, 20℃) |
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| Explosionsgrenze | 1.15%(V) |
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| BRN | 1758569 |
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| Henry-Konstante | 1.2×101 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
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| InChI | 1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3 |
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| InChIKey | AXLMPTNTPOWPLT-UHFFFAOYSA-N |
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| SMILES | O(CC=C)C(=O)CC(=O)C |
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| LogP (Verteilungskoeffizient) | 0.146 at 27℃ |
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| CAS Datenbank | 1118-84-9(CAS DataBase Reference) |
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| NIST chemische Informationen | Butanoic acid, 3-oxo-, 2-propenyl ester(1118-84-9) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (57.5%): Toxic if swallowed [Danger Acute toxicity, oral]P262, P264, P270, P280, P301+P316, P301+P317, P302+P352, P316, P321, P330, P332+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Chemical: Butanoic acid, 3-oxo-, 2-propenyl esterStatus: Cease Manufacture Update: 09-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12439Allyl acetoacetate: Does not have an individual approval but may be used under an appropriate group standard |
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| Gefahrenübersicht | An irritantToxic by ingestion, inhalation, and skin absorption[Sigma-Aldrich MSDS] See Methyl acetoacetate. |
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| Hazard Classes and Categories | Acute Tox. 3 (57.5%) |
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| F | 10-23 |
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| Wassergefährdungsklasse (WGK) | 1 |
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| UN-Transportnummer | UN 2810 6.1/PG 3 |
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| Zollcode | 29183000 |
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| R-Sätze (R) | 22-24-38 |
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| Toxizität | LD50 orally in Rabbit: 259 mg/kg LD50 dermal Rat 266 mg/kg |
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| Gefahrensymbole | T |
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| Sicherheitshinweise (S) | 36/37-45-36/37/39-28A |
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| Gefahrenklasse | 6.1Acute Tox. 3 DermalAcute Tox. 3 OralSkin Irrit. 2 |
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| Verpackungsgruppe | III |
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| Lagerklasse | 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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| Selbstentzündungstemperatur | 300 °C |
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