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83587-75-1 molecular structure
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sodium (1,2-13C2)propanoate

ChemBase ID: 145566
Molecular Formular: C3H5NaO2
Molecular Mass: 98.04567968
Monoisotopic Mass: 98.02543336
SMILES and InChIs

SMILES:
C[13CH2][13C](=O)[O-].[Na+]
Canonical SMILES:
[O-][13C](=O)[13CH2]C.[Na+]
InChI:
InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1/i2+1,3+1;
InChIKey:
JXKPEJDQGNYQSM-MEFQWSPQSA-M

Cite this record

CBID:145566 http://www.chembase.cn/molecule-145566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1,2-13C2)propanoate
IUPAC Traditional name
sodium (1,2-13C2)propanoate
Synonyms
Propionic acid-1,2-13C2 sodium salt
Sodium propionate-1,2-13C2
丙酸-1,2-13C2 钠盐
丙酸钠-1,2-13C2
CAS Number
83587-75-1
MDL Number
MFCD01075493
PubChem SID
24872821
162239771
PubChem CID
23696293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
493325 external link Add to cart Please log in.
Data Source Data ID
PubChem 23696293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.754671  H Acceptors
H Donor LogD (pH = 5.5) -0.3392157 
LogD (pH = 7.4) -2.115821  Log P 0.47719014 
Molar Refractivity 28.1077 cm3 Polarizability 6.7159452 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
285-286 °C(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 98.03 by atom % calculation expand Show data source
Linear Formula
CH313CH213CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493325 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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