Basic information
- Standard SMILES
CC(C)CC(=O)C(=O)[O-].[Na+]- InChIKey
IXFAZKRLPPMQEO-UHFFFAOYSA-M- Molecular formula
- C6H9NaO3
- Average molar mass
- 152.12 g/mol
- Monoisotopic mass
- 152.04493843
Names & identifiers
- Preferred name
- Sodium 4-methyl-2-oxovalerate
- IUPAC
- sodium 4-methyl-2-oxopentanoate
- English name
- Sodium ketoisocaproate
- Molecular formula
- C6H9NaO3
- Molecular weight
- 152.12
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
4502-00-5- PubChem CID
- 4137900
- DTXSID
DTXSID70196363- ChEMBL
CHEMBL2142054- UNII
- 815X976CPY
- EC Number
- 224-816-3
- Nikkaji
- J205.882K
Properties
Computed structural properties
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
Solubility
Soluble in water
Soluble (in ethanol)
Physical DescriptionWhite powder; slight fruity aroma
Physicochemical properties
- Melting point
- 275 °C · 275 °C (dec.)(lit.)
- storage temp.
- 2 · 2-8°C
- solubility
- Water (Slightly)
- form
- Solid
- color
- White to Off-White
- Odor
- 100 % · at 100.00 %. butyric valeric buttery
- Odor Type
- buttery
- biological source
- synthetic
- JECFA Number
- 633.1 · 633.1
- BRN
- 4239297 · 4239297
- Stability
- 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 DataBase Reference
- 4502 · 4502-00-5(CAS DataBase Reference)
- FDA UNII
- 815 X976CPY · 815X976CPY
- UNSPSC Code
- 12352107 · 12352107
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 24 · 24/25-22
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
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%)
Regulatory information
Regulatory InformationPentanoic acid, 4-methyl-2-oxo-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-22
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313
Chemistry & industry
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReported found in banana, asparagus, cheese, white wine, cocoa, blue cheese and provolone cheese.
UsesSodium 4-methyl-2-oxovalerate has been used for quantifying branched-chain keto acids from cell extracts by HPLC-fluorescence method.
Uses4-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.
Upstream & downstream products
Downstream products
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Related reactions
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