Ethylmalonsure
Ethylmalonic acid
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Grundinformationen
- CAS
601-75-2- Standard-SMILES
CCC(C(=O)O)C(=O)O- InChIKey
UKFXDFUAPNAMPJ-UHFFFAOYSA-N- Summenformel
- C5H8O4
- Durchschnittliche Molmasse
- 132,11 g/mol
- Monoisotopische Masse
- 132,04225873
Überblick
Ethylmalonic acid is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It is a dicarboxylic fatty acid and a dicarboxylic acid. It is functionally related to a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-).
Namen und Bezeichner
- Bevorzugter Name
- Ethylmalonic acid
- IUPAC
- 2-ethylpropanedioic acid
- Lokaler Name
- Ethylmalonsure
- Englischer Name
- ETHYLMALONIC ACID
- Summenformel
- C5H8O4
- Molmasse
- 132.11
Namen und Synonyme
ETHYLMALONIC ACID601-75-22-ethylpropanedioic acidPropanedioic acid, ethyl-1,1-Propanedicarboxylic acidalpha-Carboxybutyric acid432NF49DFG2-ethyl-propanedioic acidDTXSID00208842CHEBI:741548NSC-96615RefChem:596788
Weitere Namen anzeigen
2-EthylmalonicaciRARECHEM DK HD C012EthylmalonicAcid>Malonic acid, ethyl-2-ethylpropanedioateEthyl propoinic acidEthylmalonicacid,98%Ethylmalonic acid 97%
DTXCID50131333210-007-22-Ethylmalonic acidethylmalonateethylpropanedioic acidMalonic acid, ethyl-MFCD00002668a-Carboxybutyrate
Datenbank-Bezeichner
- CAS
601-75-2- PubChem CID
- 11756
- DTXSID
DTXSID00208842
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 115
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Solubility712.0 mg/mL
Melting Point112 - 114 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 112 · 112-114 °C (lit.)
- Siedepunkt
- 292.77 °C · 292.77°C (rough estimate)
- Dichte
- 1.5633 · 1.5633 (rough estimate)
- Brechungsindex
- 1.4016 · 1.4016 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 1 · pK1:2.90(0);pK2:5.55(+1) (25°C)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Health EffectsChronically high levels of ethylmalonic acid are associated with at least 2 inborn errors of metabolism including: Short Chain Acyl CoA Dehydrogenase Deficiency (SCAD Deficiency) and Ethylmalonic Encephalopathy.
Toxicity SummaryEthylmalonic acid is identified in the urine of patients with short-chain acyl-coenzyme A dehydrogenase deficiency, which is a fatty acid metabolism disorder.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsFibroblasts
Cellular LocationsExtracellular
Verwendung und Herstellung
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Anwendungen
VerwendenEthylmalonic acid is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Zugehörige Reaktionen
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