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27983-42-2 molecular structure
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ethyl 6-oxohexanoate

ChemBase ID: 294948
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
CCOC(=O)CCCCC=O
Canonical SMILES:
O=CCCCCC(=O)OCC
InChI:
InChI=1S/C8H14O3/c1-2-11-8(10)6-4-3-5-7-9/h7H,2-6H2,1H3
InChIKey:
UWNBKRSENSOXKX-UHFFFAOYSA-N

Cite this record

CBID:294948 http://www.chembase.cn/molecule-294948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-oxohexanoate
IUPAC Traditional name
ethyl 6-oxohexanoate
Synonyms
Hexanoic acid, 6-oxo-, ethyl ester
CAS Number
27983-42-2
PubChem SID
180680479
PubChem CID
11171124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11171124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.66451  H Acceptors
H Donor LogD (pH = 5.5) 0.8347401 
LogD (pH = 7.4) 0.8347401  Log P 0.8347401 
Molar Refractivity 41.3313 cm3 Polarizability 16.33082 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
min 96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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