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93523-70-7 molecular structure
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sodium 4-methyl-2-oxo(1-13C)pentanoate

ChemBase ID: 145610
Molecular Formular: C6H9NaO3
Molecular Mass: 153.11628484
Monoisotopic Mass: 153.04829327
SMILES and InChIs

SMILES:
CC(C)CC(=O)[13C](=O)[O-].[Na+]
Canonical SMILES:
CC(CC(=O)[13C](=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/i6+1;
InChIKey:
IXFAZKRLPPMQEO-NWZHYJCUSA-M

Cite this record

CBID:145610 http://www.chembase.cn/molecule-145610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-methyl-2-oxo(1-13C)pentanoate
IUPAC Traditional name
sodium 4-methyl-2-oxo(1-13C)pentanoate
Synonyms
2-Ketoisocaproic acid-1-13C sodium salt
2-Keto-4-methylpentanoic acid-1-13C sodium salt
2-酮基异己酸-1-13C 钠盐
4-甲基-2-氧代戊酸-1-13C 钠盐
CAS Number
93523-70-7
MDL Number
MFCD00084073
PubChem SID
162239815
24872298
PubChem CID
23696277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487716 external link Add to cart Please log in.
Data Source Data ID
PubChem 23696277 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
280 °C (dec.)(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
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
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 153.12 by atom % calculation expand Show data source
Linear Formula
(CH3)2CHCH2CO13CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487716 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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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