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50628-91-6 molecular structure
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ethyl 8-chloro-6-oxooctanoate

ChemBase ID: 164485
Molecular Formular: C10H17ClO3
Molecular Mass: 220.69318
Monoisotopic Mass: 220.08662208
SMILES and InChIs

SMILES:
C(=O)(CCCCC(=O)CCCl)OCC
Canonical SMILES:
ClCCC(=O)CCCCC(=O)OCC
InChI:
InChI=1S/C10H17ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h2-8H2,1H3
InChIKey:
NPJCCMWYKLAISW-UHFFFAOYSA-N

Cite this record

CBID:164485 http://www.chembase.cn/molecule-164485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-chloro-6-oxooctanoate
IUPAC Traditional name
ethyl 8-chloro-6-oxooctanoate
Synonyms
8-Chloro-6-oxo-octanoic Acid Ethyl Ester
CAS Number
50628-91-6
PubChem SID
162258620
PubChem CID
39744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C374940 external link Add to cart
PubChem 39744 external link
Data Source Data ID Price
TRC
C374940 external link Add to cart Please log in.
Data Source Data ID
PubChem 39744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.939962  H Acceptors
H Donor LogD (pH = 5.5) 2.0973384 
LogD (pH = 7.4) 2.0973384  Log P 2.0973384 
Molar Refractivity 55.2604 cm3 Polarizability 21.867517 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellowish Red Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C374940 external link
Intermediate in the synthesis of Lipoic Acid and its derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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