Natrium-4-methyl-2-oxovalerat

Sodium 4-methyl-2-oxovalerate

HCID 4137900CAS 4502-00-5

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Grundinformationen

Standard-SMILES: CC(C)CC(=O)C(=O)[O-].[Na+]
InChIKey: IXFAZKRLPPMQEO-UHFFFAOYSA-M
Summenformel: C6H9NaO3
Durchschnittliche Molmasse: 152,12 g/mol
Monoisotopische Masse: 152,04493843

Namen und Bezeichner

Bevorzugter Name: Sodium 4-methyl-2-oxovalerate
IUPAC: sodium 4-methyl-2-oxopentanoate
Lokaler Name: Natrium-4-methyl-2-oxovalerat
Englischer Name: Sodium ketoisocaproate
Summenformel: C6H9NaO3
Molmasse: 152.12

Namen und Synonyme

4502-00-5sodium 4-methyl-2-oxopentanoateSodium 4-methyl-2-oxovalerateUNII-815X976CPY815X976CPYEINECS 224-816-3DTXSID70196363PENTANOIC ACID, 4-METHYL-2-OXO-, SODIUM SALT (1:1)RefChem:183723DTXCID80118854224-816-3Sodium alpha-ketoisocaproate

Weitere Namen anzeigen

Ketoleucine sodiumSodium ketoisocaproatSodiuM α-oxoisocaproateSodium α-ketoisocaproateSODIUM ALPHA-KETOISOCAPRATE

Sodium ketoisocaproateKetoleucine sodium salt4-Methyl-2-oxovaleric acid sodium salt4-Methyl-2-oxopentanoic acid sodium saltSodium 2-KetoisocaproateSodium |A-Ketoisocaproatesodium;4-methyl-2-oxopentanoate2-Ketoisocaproic Acid Sodium Salt

Datenbank-Bezeichner

CAS: 4502-00-5
PubChem CID: 4137900
DTXSID: DTXSID70196363
ChEMBL: CHEMBL2142054
UNII: 815X976CPY
EC Number: 224-816-3
Nikkaji: J205.882K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 57,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 131

Experimentelle und physikochemische Eigenschaften

Solubility · 2 Einträge

Soluble in water

Soluble (in ethanol)

Physical DescriptionWhite powder; slight fruity aroma

Physikochemische Eigenschaften

Schmelzpunkt: 275 °C · 275 °C (dec.)(lit.)
storage temp.: 2 · 2-8°C
Löslichkeit: Water (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
Geruch (Odor): 100 % · at 100.00 %. butyric valeric buttery
Geruchsart: buttery
Biologische Quelle: synthetic
JECFA Number: 633.1 · 633.1
BRN: 4239297 · 4239297
Stabilität: Hygroscopic
Major Application: flavors and fragrances
InChI: 1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKey: IXFAZKRLPPMQEO-UHFFFAOYSA-M
SMILES: [Na+].CC(C)CC(=O)C([O-])=O
LogP: 0.17 · 0.17
CAS Datenbank: 4502 · 4502-00-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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 InformationPentanoic acid, 4-methyl-2-oxo-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (50%)

Regulatorische Informationen

Regulatory InformationPentanoic acid, 4-methyl-2-oxo-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
safety_code: 24/25-22
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Anwendungen · 2 Einträge

OccurrenceReported found in banana, asparagus, cheese, white wine, cocoa, blue cheese and provolone cheese.

Verwenden4-Methyl-2-oxovaleric Acid is an α-ketomonocarboxylic acid that triggers insulin release by acting upon receptor sites which differ from those occupied by amino acids. 4-Methyl-2-oxovaleric Acid is an intermediate in the metabolism of Leucine.