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627-86-1 molecular structure
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2-(octanoyloxy)ethyl octanoate

ChemBase ID: 134311
Molecular Formular: C18H34O4
Molecular Mass: 314.46016
Monoisotopic Mass: 314.24570957
SMILES and InChIs

SMILES:
CCCCCCCC(=O)OCCOC(=O)CCCCCCC
Canonical SMILES:
CCCCCCCC(=O)OCCOC(=O)CCCCCCC
InChI:
InChI=1S/C18H34O4/c1-3-5-7-9-11-13-17(19)21-15-16-22-18(20)14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey:
HTNFLUQQANUSLR-UHFFFAOYSA-N

Cite this record

CBID:134311 http://www.chembase.cn/molecule-134311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(octanoyloxy)ethyl octanoate
IUPAC Traditional name
2-(octanoyloxy)ethyl octanoate
Synonyms
Ethylene glycol dioctanoate
1,2-Dioctanoylethylene glycol
CAS Number
627-86-1
MDL Number
MFCD00058489
PubChem SID
24894237
162228588
PubChem CID
3093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D8907 external link Add to cart Please log in.
Data Source Data ID
PubChem 3093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.52033  LogD (pH = 7.4) 5.52033 
Log P 5.52033  Molar Refractivity 88.1204 cm3
Polarizability 35.41162 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D8907 external link
Biochem/physiol Actions
Potent inhibitor of sn-1,2-diacylglycerol phosphorylation in vitro.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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