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5753-96-8 molecular structure
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ethyl 2-oxohexanoate

ChemBase ID: 69689
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
C(=O)(C(=O)CCCC)OCC
Canonical SMILES:
CCCCC(=O)C(=O)OCC
InChI:
InChI=1S/C8H14O3/c1-3-5-6-7(9)8(10)11-4-2/h3-6H2,1-2H3
InChIKey:
WRQGPGZATPOHHX-UHFFFAOYSA-N

Cite this record

CBID:69689 http://www.chembase.cn/molecule-69689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxohexanoate
IUPAC Traditional name
ethyl 2-oxohexanoate
Synonyms
Ethyl 2-oxohexanoate
CAS Number
5753-96-8
MDL Number
MFCD09952021
PubChem SID
162035415
PubChem CID
10236026

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.984  H Acceptors
H Donor LogD (pH = 5.5) 2.3915825 
LogD (pH = 7.4) 2.3915825  Log P 2.3915825 
Molar Refractivity 41.3363 cm3 Polarizability 16.33082 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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