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287389-35-9 molecular structure
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sodium 3-hydroxy(2,4-13C2)butanoate

ChemBase ID: 139157
Molecular Formular: C4H7NaO3
Molecular Mass: 128.07165968
Monoisotopic Mass: 128.03599804
SMILES and InChIs

SMILES:
[13CH3]C([13CH2]C(=O)[O-])O.[Na+]
Canonical SMILES:
[O-]C(=O)[13CH2]C(O)[13CH3].[Na+]
InChI:
InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/i1+1,2+1;
InChIKey:
NBPUSGBJDWCHKC-AWQJXPNKSA-M

Cite this record

CBID:139157 http://www.chembase.cn/molecule-139157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-hydroxy(2,4-13C2)butanoate
IUPAC Traditional name
sodium 3-hydroxy(2,4-13C2)butanoate
Synonyms
DL-3-Hydroxybutyric acid-2,4-13C2 sodium salt
Sodium DL-3-hydroxybutyrate-2,4-13C2
CAS Number
287389-35-9
MDL Number
MFCD00084063
PubChem SID
162233405
24872734
PubChem CID
71310218

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492299 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4062915  H Acceptors
H Donor LogD (pH = 5.5) -1.5127869 
LogD (pH = 7.4) -3.2701502  Log P -0.38700598 
Molar Refractivity 34.3012 cm3 Polarizability 9.2274685 Å3
Polar Surface Area 60.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-167 °C(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 128.06 by atom % calculation expand Show data source
Linear Formula
13CH3CH(OH)13CH2CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492299 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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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