4-Oxobutanoic acid

HCID 1112CAS 692-29-5

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Grundinformationen

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

Überblick

Succinic semialdehyde is an aldehydic acid. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 4-oxobutanoate.

Namen und Bezeichner

Bevorzugter Name: 4-Oxobutanoic acid
IUPAC: 4-oxobutanoic acid
Englischer Name: SUCCINALDEHYDIC ACID
Summenformel: C4H6O3
Molmasse: 102.09

Namen und Synonyme

Succinic semialdehyde4-Oxobutanoic acid692-29-5Succinic acid semialdehydebeta-Formylpropionic acidgamma-Oxybutyric acid3-Formylpropanoic acid3-Formylpropionic acid4-oxo-butanoic acidsuccinate semialdehydeM73BX3CPMUDTXSID00219231

Weitere Namen anzeigen

4-oxo-butanoicacibutryaldehydicacidgamma-oxybutyricacid3-formylpropionicacid3-formylpropanoicacid

CHEBI:16265RefChem:186337DTXCID20141722627-360-7Succinaldehydic acidButryaldehydic acidButanoic acid, 4-oxo-4-Oxobutyric acid

Datenbank-Bezeichner

CAS: 692-29-5
PubChem CID: 1112
DTXSID: DTXSID00219231
ChEMBL: CHEMBL1615238
ChEBI: CHEBI:16265
UNII: M73BX3CPMU
EC Number: 627-360-7
Nikkaji: J61.361D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 7
Formalladung: 0
Komplexität: 77

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Metabolite of Sodium oxybate

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 202 · 202-203 °C(Solv: methanol (67-56-1))
Siedepunkt: 142 · 142-143 °C(Press: 13 Torr)
Dichte: 1.09 g/mL · 1.09 g/mL at 25 °C
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.69 · 4.69±0.17(Predicted)
Farbe: White to Off-White
Henry's Law Constant: 8.3 · 8.3×103 mol/(m3Pa) at 25℃, Wang et al. (2017)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: -
risk_code: 36/38
hazard_code: Xi
safety_code: 26

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsTestis

Cellular LocationsCytoplasm

Metabolite Pathways2-Hydroxyglutric Aciduria (D And L Form)

Anwendungen · 1 Eintrag

Verwendenβ-Formylpropionic Acid is used in the synthesis of potent and orally available nonpeptide antagonist of human gonadotropin-releasing hormone receptor. It is also a reagent in the synthesis of human melanocortin-4 receptor antagonists with a pyrrolidinone moiety.