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19766-89-3 molecular structure
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sodium 2-ethylhexanoate

ChemBase ID: 111284
Molecular Formular: C8H15NaO2
Molecular Mass: 166.19327
Monoisotopic Mass: 166.096974
SMILES and InChIs

SMILES:
[Na+].CCCCC(CC)C(=O)[O-]
Canonical SMILES:
CCCCC(C(=O)[O-])CC.[Na+]
InChI:
InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKey:
VYPDUQYOLCLEGS-UHFFFAOYSA-M

Cite this record

CBID:111284 http://www.chembase.cn/molecule-111284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-ethylhexanoate
IUPAC Traditional name
potassium 2-ethylhexanoate
sodium 2-ethylhexanoate
Synonyms
SODIUM 2-ETHYLHEXANOATE
2-Ethylhexanoic acid sodium salt
Sodium 2-ethylhexanoate
2-乙基己酸钠
异辛酸钠
CAS Number
19766-89-3
EC Number
243-283-8
MDL Number
MFCD00014007
PubChem SID
24873555
162096594
PubChem CID
23672331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23672331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.144522  H Acceptors
H Donor LogD (pH = 5.5) 2.2845745 
LogD (pH = 7.4) 0.563084  Log P 2.7984512 
Molar Refractivity 51.0862 cm3 Polarizability 15.86637 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
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
MO7855000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
63 expand Show data source
Safety Statements
26-36 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H361 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)3CH(C2H5)CO2Na expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218505 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 511692 external link
Packaging
1 kg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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