Structure Database (LMSD)

O O
Common Name
Nonyl octanoate
Systematic Name
nonyl octanoate
Synonyms
LM ID
LMFA07010978
Formula
C17H34O2
Exact Mass
Calculate m/z
270.25588
Sum Composition
WE 17:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
HSGQXSBXGSRINJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3
SMILES (Click to copy)
CCCCCCCCCOC(=O)CCCCCCC

References

Other Databases

HMDB ID
HMDB0034131
CHEBI ID
169078
PubChem CID
589365

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 317.60
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.93
Molar Refractivity 82.82

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Created at
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Updated at
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