Grundinformationen
- Standard-SMILES
CC(C)C(=O)C(=O)O- InChIKey
QHKABHOOEWYVLI-UHFFFAOYSA-N- Summenformel
- C5H8O3
- Durchschnittliche Molmasse
- 116,11 g/mol
- Monoisotopische Masse
- 116,04734411
Namen und Bezeichner
- Bevorzugter Name
- 3-Methyl-2-oxobutanoic acid
- IUPAC
- 3-methyl-2-oxobutanoic acid
- Lokaler Name
- 3-Methyl-2-oxobuttersure
- Englischer Name
- 3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED
- Summenformel
- C5H8O3
- Molmasse
- 116.12
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
759-05-7- PubChem CID
- 49
- DTXSID
DTXSID6061078- ChEMBL
CHEMBL146554- ChEBI
CHEBI:16530- UNII
- 34P71D50E0
- EC Number
- 212-065-4
- Nikkaji
- J39.558G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 115
Experimentelle und physikochemische Eigenschaften
Solubility
Soluble in water
Soluble (in ethanol)
Boiling Point
170.5
251 °C
Melting Point
31.5
31.5 °C
Physical Description
Solid
Pale yellow liquid; fruity aroma
Physikochemische Eigenschaften
- Schmelzpunkt
- 31.5 ℃ · 31.5℃
- Siedepunkt
- 170.5 ℃ · 170.5℃
- Dichte
- 0.9968 · 0.9968
- Brechungsindex
- 1.385 · 1.3850
- FEMA
- 3869 · 3869 | 3-METHYL-2-OXOBUTANOIC ACID
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Benzene (Slightly), Chloroform, Methanol (Slightly)
- pka
- 2.57 · 2.57±0.54(Predicted)
- Aggregatzustand
- Oil
- Farbe
- Colourless
- Geruch (Odor)
- fruity
- Geruchsart
- fruity
- Wasserlöslichkeit
- 400.6 g/L · 400.6g/L(20 ºC)
- JECFA Number
- 631 · 631
- LogP
- -0.36 · -0.36
- CAS Datenbank
- 759 · 759-05-7
- EPA chemische Informationen
- 2 · 2-Ketoisovaleric acid (759-05-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Toxikologische Informationen
Regulatorische Informationen
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 2918300090
Chemie und Industrie
Pharmakologische Informationen
Metabolite Pathways
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency;3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency;3-hydroxyisobutyric acid dehydrogenase deficiency;3-hydroxyisobutyric aciduria;3-Methylcrotonyl Coa Carboxylase Deficiency Type I;3-Methylglutaconic Aciduria Type I;3-Methylglutaconic Aciduria Type III;3-Methylglutaconic Aciduria Type IV;Beta-Ketothiolase Deficiency;Isobutyryl-coa dehydrogenase deficiency;Total 17 pathways, visit the HMDB page for details
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Anwendungen
OccurrenceReported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid.
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