2-Oxovaleriansure
2-Oxovaleric acid
Grundinformationen
- CAS
1821-02-9- Standard-SMILES
CCCC(=O)C(=O)O- InChIKey
KDVFRMMRZOCFLS-UHFFFAOYSA-N- Summenformel
- C5H8O3
- Durchschnittliche Molmasse
- 116,11 g/mol
- Monoisotopische Masse
- 116,04734412
Überblick
2-oxopentanoic acid is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is an oxopentanoic acid and a 2-oxo monocarboxylic acid. It is a conjugate acid of a 2-oxopentanoate.
Namen und Bezeichner
- Bevorzugter Name
- 2-Oxovaleric acid
- IUPAC
- 2-oxopentanoic acid
- Lokaler Name
- 2-Oxovaleriansure
- Englischer Name
- 2-Oxopentanoic acid
- Summenformel
- C5H8O3
- Molmasse
- 116.12
Namen und Synonyme
2-Oxopentanoic acid2-Oxovaleric acid1821-02-92-Ketopentanoic acid01I0OE93A7CHEBI:33033RefChem:910188217-340-2alpha-Ketovaleric acidPentanoic acid, 2-oxo-2-Ketovaleric Acid2-keto valeric acid
Weitere Namen anzeigen
Ketovalericacidα-Oxovaleric acid2-OxovalericAcid>2-oxo-n-valeric acid
2-Oxo-n-valeric acid2-oxo-pentanoic acid2-Oxovalerate2-Keto-n-valeric acidDTXSID3021647alpha-Oxopentanoic acidMFCD00066435.alpha.-Keto-n-valeric acid
Datenbank-Bezeichner
- CAS
1821-02-9- PubChem CID
- 74563
- DTXSID
DTXSID3021647- ChEMBL
CHEMBL1162544- ChEBI
CHEBI:33033- UNII
- 01I0OE93A7
- EC Number
- 217-340-2
- Nikkaji
- J150.812A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 106
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
LogP0.35
Melting Point6.5 °C
Physical DescriptionLiquid
Collision Cross Section
131.64 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
130.8 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 7 · 7-9 °C(lit.)
- Siedepunkt
- 88 · 88-90 °C12 mm Hg(lit.)
- Dichte
- 1.11 g/mL · 1.110 g/mL at 20 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.432
- Flammpunkt
- 94 °C · 94°C
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 250 mg/mL · DMSO: ≥ 250 mg/mL (2152.95 mM)
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information2-Oxo-N-valeric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- F
- 10-21
- wgk
- 3
- hs_code
- 2918.30.9000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Beschreibung2-Oxovaleric acid, also known as 2-oxovalerate or a-ketovalerate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Oxovaleric acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and herbs and spices. This could make 2-oxovaleric acid a potential biomarker for the consumption of these foods. 2-Oxovaleric acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites.
Verwenden2-Oxovaleric Acid can be used as a carbon source for immobilized bacteria in micro-biosensors.
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