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7757-81-5 molecular structure
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sodium hexa-2,4-dienoate

ChemBase ID: 129555
Molecular Formular: C6H7NaO2
Molecular Mass: 134.10835
Monoisotopic Mass: 134.03437375
SMILES and InChIs

SMILES:
[Na+].[O-]C(=O)/C=C/C=C/C
Canonical SMILES:
C/C=C/C=C/C(=O)[O-].[Na+]
InChI:
InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1
InChIKey:
LROWVYNUWKVTCU-UHFFFAOYSA-M

Cite this record

CBID:129555 http://www.chembase.cn/molecule-129555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium hexa-2,4-dienoate
IUPAC Traditional name
sodium sorbate
Synonyms
Sodium sorbate
CAS Number
7757-81-5
PubChem SID
162223846
PubChem CID
23665582
Chemspider ID
4938659
Wikipedia Title
Sodium_sorbate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0070066  H Acceptors
H Donor LogD (pH = 5.5) 0.833179 
LogD (pH = 7.4) -0.91733533  Log P 1.446798 
Molar Refractivity 44.1206 cm3 Polarizability 11.702172 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Boiling Point
233 °C expand Show data source
Odor
hydrocarbon-like expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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