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13022-85-0 molecular structure
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sodium 2-oxohexanoate

ChemBase ID: 130596
Molecular Formular: C6H9NaO3
Molecular Mass: 152.12363
Monoisotopic Mass: 152.04493843
SMILES and InChIs

SMILES:
CCCCC(=O)C(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)C(=O)CCCC.[Na+]
InChI:
InChI=1S/C6H10O3.Na/c1-2-3-4-5(7)6(8)9;/h2-4H2,1H3,(H,8,9);/q;+1/p-1
InChIKey:
WDCARDDLMCHULC-UHFFFAOYSA-M

Cite this record

CBID:130596 http://www.chembase.cn/molecule-130596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-oxohexanoate
IUPAC Traditional name
sodium 2-oxohexanoate
Synonyms
2-Ketohexanoic acid sodium salt
α-氧代己酸 钠盐
2-氧己酸 钠盐
2-酮己酸 钠盐
CAS Number
13022-85-0
MDL Number
MFCD00013063
PubChem SID
162224874
24896243
PubChem CID
23669158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
K6625 external link Add to cart Please log in.
Data Source Data ID
PubChem 23669158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5287633  H Acceptors
H Donor LogD (pH = 5.5) -0.30847585 
LogD (pH = 7.4) -1.711053  Log P 1.6555471 
Molar Refractivity 42.6557 cm3 Polarizability 12.32327 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97.0-103.0% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - K6625 external link
包装
1 g in glass bottle
250 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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