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312623-84-0 molecular structure
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sodium (1,2,3,4-13C4)butanoate

ChemBase ID: 148504
Molecular Formular: C4H7NaO2
Molecular Mass: 114.05756935
Monoisotopic Mass: 114.0477931
SMILES and InChIs

SMILES:
[13CH3][13CH2][13CH2][13C](=O)[O-].[Na+]
Canonical SMILES:
[O-][13C](=O)[13CH2][13CH2][13CH3].[Na+]
InChI:
InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/i1+1,2+1,3+1,4+1;
InChIKey:
MFBOGIVSZKQAPD-UJNKEPEOSA-M

Cite this record

CBID:148504 http://www.chembase.cn/molecule-148504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1,2,3,4-13C4)butanoate
IUPAC Traditional name
sodium (1,2,3,4-13C4)butanoate
Synonyms
Butyric acid-13C4 sodium salt
Sodium butyrate-13C4
丁酸-13C4 钠盐
丁酸钠-13C4
CAS Number
312623-84-0
MDL Number
MFCD01075499
PubChem SID
24872393
162242679
PubChem CID
23696281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
488380 external link Add to cart Please log in.
Data Source Data ID
PubChem 23696281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9079223  H Acceptors
H Donor LogD (pH = 5.5) 0.23125745 
LogD (pH = 7.4) -1.5335919  Log P 0.9217588 
Molar Refractivity 32.7087 cm3 Polarizability 8.534485 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
250-253 °C(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 114.02 by atom % calculation expand Show data source
Linear Formula
13CH3(13CH2)213CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488380 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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