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4502-00-5 molecular structure
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sodium 4-methyl-2-oxopentanoate

ChemBase ID: 140835
Molecular Formular: C6H9NaO3
Molecular Mass: 152.12363
Monoisotopic Mass: 152.04493843
SMILES and InChIs

SMILES:
CC(C)CC(=O)C(=O)[O-].[Na+]
Canonical SMILES:
CC(CC(=O)C(=O)[O-])C.[Na+]
InChI:
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

Cite this record

CBID:140835 http://www.chembase.cn/molecule-140835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-methyl-2-oxopentanoate
IUPAC Traditional name
sodium α-ketoisocaproate
Synonyms
2-Ketoisocaproic Acid Sodium Salt
2-Oxo-4-methylpentanoic Acid Sodium Salt
Sodium 2-Ketoisocaproate
Sodium 4-methyl-2-oxopentanoate
Sodium α-Keto-isocaproate
Sodium α-Ketoisocaproate
Sodium α-oxoisocaproate
4-Methyl-2-oxovaleric Acid Sodium Salt
Sodium 4-methyl-2-oxovalerate
α-Ketoisocaproic acid sodium salt
4-Methyl-2-oxopentanoic acid sodium salt
4-Methyl-2-oxovaleric acid sodium salt
Ketoleucine sodium salt
Sodium 4-methyl-2-oxovalerate
4-Methyl-2-oxopentanoic acid sodium salt
4-甲基-2-氧代戊酸钠盐
α-酮异己酸 钠盐
4-Methyl-2-oxovaleric acid 钠盐
4-甲基-2-氧代戊酸 钠盐
4-甲基-2-氧代戊酸钠盐
酮亮氨酸 钠盐
4-甲基-2-氧代戊酸 钠盐
CAS Number
4502-00-5
EC Number
224-816-3
MDL Number
MFCD00064193
Beilstein Number
4239297
PubChem SID
24896196
162235073
PubChem CID
4137900
FEMA ID
3871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4137900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5280511  H Acceptors
H Donor LogD (pH = 5.5) -0.4667107 
LogD (pH = 7.4) -1.8688251  Log P 1.4979975 
Molar Refractivity 42.6033 cm3 Polarizability 12.32327 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
275 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤12% water expand Show data source
Linear Formula
(CH3)2CHCH2COCOONa expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - K0629 external link
Packaging
1, 5 g in poly bottle
Sigma Aldrich - 499137 external link
Application
Condensation with α-amino ketones and subsequent cyclization provides pyrazinones.1,2
Packaging
1, 10 g in glass bottle
Sigma Aldrich - W387101 external link
Packaging
25 g in poly bottle
Toronto Research Chemicals - M326425 external link
4-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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Panten, U. et al.: Naun.-Schmied. Arch. Pharmacol., 291, 405 (1975)
  • • Vague, P. et al.: Diab. Metab., 1, 185 (1975)
  • • Francois, G. et al.: Lancet, 1, 858 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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