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152571-51-2 molecular structure
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sodium (1,2,3-13C3)propanoate

ChemBase ID: 136125
Molecular Formular: C3H5NaO2
Molecular Mass: 99.03833451
Monoisotopic Mass: 99.0287882
SMILES and InChIs

SMILES:
[13CH3][13CH2][13C](=O)[O-].[Na+]
Canonical SMILES:
[O-][13C](=O)[13CH2][13CH3].[Na+]
InChI:
InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1/i1+1,2+1,3+1;
InChIKey:
JXKPEJDQGNYQSM-HCULJTSZSA-M

Cite this record

CBID:136125 http://www.chembase.cn/molecule-136125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1,2,3-13C3)propanoate
IUPAC Traditional name
sodium (1,2,3-13C3)propanoate
Synonyms
Propionic acid-13C3 sodium salt
Sodium propionate-13C3
丙酸-13C3 钠盐
CAS Number
152571-51-2
MDL Number
MFCD00084078
PubChem SID
162230396
24872584
PubChem CID
16213474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213474 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+3 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 99.01 by atom % calculation expand Show data source
Linear Formula
13CH313CH213CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660949 external link
Packaging
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 - 490636 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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