3-Methyl-2-oxobuttersure

3-Methyl-2-oxobutanoic acid

HCID 49CAS 759-05-7

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

3-Methyl-2-oxobutanoic acid759-05-73-Methyl-2-oxobutyric acidalpha-Ketoisovaleratealpha-ketovaline2-Oxo-3-methylbutanoic acidDimethylpyruvic acidButanoic acid, 3-methyl-2-oxo-2-ketovaline2-keto-3-methylbutyric acidIsopropylglyoxylic acid2-Oxo-3-methylbutyric acid
Weitere Namen anzeigen
2-Ketoisovaleric acid2-oxoisovaleric acida-Ketoisovaleric acidα-Keto-Valineα-Ketoisovaleric acidTalabostat Impurity 34ALPHA-KETOISOVALERICACID
alpha-Oxoisovaleric acidalpha-keto-valine2-Ketoisovaleratealpha-oxo-beta-methylbutyricacid34P71D50E0CHEBI:16530alpha-Oxo-beta-methylbutyric acidFEMA NO. 3869, ACID-

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

Experimentelle und physikochemische Eigenschaften

Density1.115-1.120
Solubility · 2 Einträge

Soluble in water

Soluble (in ethanol)

Boiling Point · 2 Einträge

170.5

251 °C

Melting Point · 2 Einträge

31.5

31.5 °C

Refractive Index1.436-1.446
Physical Description · 2 Einträge

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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

Regulatory InformationButanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (33.3%);Skin Corr. 1B (66.7%);Eye Dam. 1 (33.3%)

Toxikologische Informationen

Health EffectsChronically high levels of alpha-ketoisovaleric acid are associated with Maple Syrup Urine Disease.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Regulatorische Informationen

Regulatory InformationButanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

tsca
TSCA listed
hs_code
2918300090

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsPlacenta
Cellular LocationsCytoplasm;Extracellular;Membrane;Mitochondria
Metabolite Pathways · 1 Eintrag

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

UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Use Classification · 4 Einträge

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

General Manufacturing InformationButanoic acid, 3-methyl-2-oxo-: ACTIVE

Anwendungen

OccurrenceReported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa

Anbieter50 Anbieter

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广州理文科技有限公司18028686850 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid.

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