Acetoacetic Acid

HCID 96CAS 541-50-4

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Grundinformationen

Standard-SMILES: CC(=O)CC(=O)O
InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
Summenformel: C4H6O3
Durchschnittliche Molmasse: 102,09 g/mol
Monoisotopische Masse: 102,03169405

Überblick

Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a 3-oxo fatty acid and a ketone body. It is functionally related to a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.

Namen und Bezeichner

Bevorzugter Name: Acetoacetic Acid
IUPAC: 3-oxobutanoic acid
Englischer Name: Acetoacetic Acid
Summenformel: C4H6O3
Molmasse: 102.09

Namen und Synonyme

acetoacetic acid3-oxobutanoic acid541-50-43-oxobutyric acidbeta-ketobutyric aciddiacetic acidButanoic acid, 3-oxo-3-Ketobutyric acid3-oxo-butanoic acid3-ketobutanoic acid4ZI204Y1MCCHEBI:15344

Weitere Namen anzeigen

ACETOACETATE3-oxobutanateacetoaceticaci

DTXSID00202441RefChem:5508DTXCID001249323-ketobutyrateAcetoacitic acidacetylacetic aciddiacetate3-OXO-BUTYRIC ACID

Datenbank-Bezeichner

CAS: 541-50-4
PubChem CID: 96
DTXSID: DTXSID00202441
ChEMBL: CHEMBL1230762
ChEBI: CHEBI:15344
UNII: 4ZI204Y1MC
Nikkaji: J4.508J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 95,1

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Solubility1000 mg/mL at 20 °C

Boiling Point237.00 to 239.00 °C. @ 760.00 mm Hg

Melting Point36.5 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 36 · 36-37°
Siedepunkt: 131.37 °C · 131.37°C (rough estimate)
Dichte: 1.1717 · 1.1717 (rough estimate)
Brechungsindex: 1.454 · 1.4540 (estimate)
pka: 3.58 · 3.58(at 18℃)
PH: 3.4 · 3.4(1 mM solution);2.83(10 mM solution);2.3(100 mM solution)
Wasserlöslichkeit: 2 O, · sol H2O, alcohol
LogP: -0.467 · -0.467 (est)

Sicherheit und Regulatorisches

Sicherheitsdaten

ridadr: 1759
hazard_class: 8
packing_group: III

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsFibroblasts

Cellular LocationsCytoplasm

Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency

Anwendungen

VerwendenIn organic syntheses.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Ethylacetoacetat

Nachgelagerte Produkte

7-Hydroxycoumarin-4-acetic acid 2-Acetyl-isonicotinonitrile Propanal, 2-oxo-, 1-oxime, (1E)-

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Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It is functionally related to a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.