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3715-31-9 molecular structure
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sodium 3-methyl-2-oxopentanoate

ChemBase ID: 134145
Molecular Formular: C6H9NaO3
Molecular Mass: 152.12363
Monoisotopic Mass: 152.04493843
SMILES and InChIs

SMILES:
CCC(C)C(=O)C(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)C(=O)C(CC)C.[Na+]
InChI:
InChI=1S/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKey:
SMDJDLCNOXJGKC-UHFFFAOYSA-M

Cite this record

CBID:134145 http://www.chembase.cn/molecule-134145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-methyl-2-oxopentanoate
IUPAC Traditional name
sodium 3-methyl-2-oxopentanoate
Synonyms
(±)-Sodium 3-methyl-2-oxovalerate
DL-α-Keto-β-methylvaleric acid sodium salt
Ketoisoleucine sodium salt
(±)-3-Methyl-2-oxovaleric acid sodium salt
3-Methyl-2-oxopentanoic acid sodium salt
2-Oxo-3-methylpentanoic Acid Sodium Salt
Sodium 3-methyl-2-oxopentanoate
Sodium 3-methyl-2-oxovalerate
Sodium α-Keto-β-methylvalerate
3-Methyl-2-oxovaleric Acid Sodium Salt
3-Methyl-2-oxopentanoic acid sodium salt
3-甲基-2-氧基戊酸 钠盐
3-甲基-2-氧基戊酸 钠盐
CAS Number
3715-31-9
EC Number
266-503-4
MDL Number
MFCD00002584
Beilstein Number
7779663
PubChem SID
24896244
24851884
24885727
162228422
PubChem CID
2724058
FEMA ID
3870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.518864  H Acceptors
H Donor LogD (pH = 5.5) -0.2195827 
LogD (pH = 7.4) -1.6157058  Log P 1.7539648 
Molar Refractivity 42.6292 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
196-199 °C expand Show data source
204-206 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
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% expand Show data source
≥99.0% (NT) expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5CH(CH3)COCO2Na expand Show data source
CH3CH2CH(CH3)COCOONa expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - W387001 external link
Packaging
1 sample in glass bottle
Sigma Aldrich - 198978 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - M326420 external link
3-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 analogue of Isoleucine.

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)
  • • Funk, M.A. et al.: J. Nutrit., 117, 1550 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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