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MFCD07784343 molecular structure
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sodium 3-(13C)methyl-2-oxo(4-13C)butanoate

ChemBase ID: 139380
Molecular Formular: C5H7NaO3
Molecular Mass: 140.08235968
Monoisotopic Mass: 140.03599804
SMILES and InChIs

SMILES:
[13CH3]C([13CH3])C(=O)C(=O)[O-].[Na+]
Canonical SMILES:
[13CH3]C(C(=O)C(=O)[O-])[13CH3].[Na+]
InChI:
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1;
InChIKey:
WIQBZDCJCRFGKA-AWQJXPNKSA-M

Cite this record

CBID:139380 http://www.chembase.cn/molecule-139380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-(13C)methyl-2-oxo(4-13C)butanoate
IUPAC Traditional name
sodium 3-(13C)methyl-2-oxo(4-13C)butanoate
Synonyms
Sodium α-ketoisovalerate-3-(methyl-13C,d2),4-13C,d2
2-Keto-3-(methyl-13C,d2)-butyric acid-4-13C,d2 sodium salt
Sodium α-ketoisovalerate-3-(methyl-13C),4-13C
2-Keto-3-(methyl-13C)-butyric acid-4-13C sodium salt
Sodium α-ketoisovalerate-3-(methyl-13C),4-13C,3-d1
2-Keto-3-methyl-13C-butyric-4-13C, 3-d acid sodium salt
α-酮异戊酸钠-3-(甲基-13C,d2),4-13C,d2
2-酮-3-(甲基-13C,d2)-丁酸-4-13C,d2 钠盐
MDL Number
MFCD07784343
MFCD04118127
MFCD08461004
PubChem SID
24880626
24882621
24881055
162233628
PubChem CID
23697315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23697315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3715856  H Acceptors
H Donor LogD (pH = 5.5) -0.8053445 
LogD (pH = 7.4) -2.1005332  Log P 1.309396 
Molar Refractivity 38.0282 cm3 Polarizability 10.506555 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
227-230 °C(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
M+3 expand Show data source
M+6 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
Purity
97% (CP) expand Show data source
Isotopic Purity
98 atom % 13C expand Show data source
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 140.08 by atom % calculation expand Show data source
mol wt 144.11 by atom % calculation expand Show data source
Linear Formula
13CD2CH(13CD2H)COCO2Na expand Show data source
13CH3CD(13CH3)COCO2Na expand Show data source
13CH3CH(13CH3)COCO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 589063 external link
Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Sigma Aldrich - 634379 external link
Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Sigma Aldrich - 571334 external link
Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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