HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 10801Erstellt: 26. Oktober 2026
Butylmalonsure
2-Butylmalonic acid · Butylmalonic · Butylmalonate · 2-Butylmalonate · 2-n-butylmalonate · BUTYLMALONIC ACID · Butyl manonic acid · N-BUTYLMALONIC ACID
https://huagongshe.com/de/chemical/10801
Identifikatoren & physikalische Daten
| CAS No. | 534-59-8 |
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| Summenformel | C7H12O4 |
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| Durchschnittliche Molmasse | 160,17 g/mol |
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| Monoisotopische Masse | 160,07355886 g/mol |
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| SMILES | CCCCC(C(=O)O)C(=O)O |
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| InChIKey | MCRZWYDXIGCFKO-UHFFFAOYSA-N |
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| PubChem CID | 10801 |
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| EC No. | 208-602-7 |
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| DTXSID | DTXSID10870594 |
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| Lokaler Name | Butylmalonsure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
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| Polarare Oberfläche (TPSA) | 74,6 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 5 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 139 |
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| Schmelzpunkt | 105-107 °C (lit.) |
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| Siedepunkt | 328.8°C (rough estimate) |
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| Dichte | 1.3681 (rough estimate) |
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| Brechungsindex | 1.4344 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | pK (5°): 2.96 |
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| Farbe | White to Almost white |
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| Löslichkeit | 438g/L(25 ºC) |
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| Merck | 14,1576 |
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| InChI | 1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11) |
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| InChIKey | MCRZWYDXIGCFKO-UHFFFAOYSA-N |
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| SMILES | CCCCC(C(O)=O)C(O)=O |
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| CAS Datenbank | 534-59-8(CAS DataBase Reference) |
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| NIST chemische Informationen | Butylmalonic acid(534-59-8) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 2917.19.7050 |
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| R-Sätze (R) | 36/37/38-22 |
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| Gefahrensymbole | Xi,Xn |
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| Sicherheitshinweise (S) | 26-37/39 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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