Structure Database (LMSD)

O O
Common Name
Pentyl octanoate
Systematic Name
pentyl octanoate
Synonyms
  • WE(5:0/8:0)
LM ID
LMFA07010992
Formula
C13H26O2
Exact Mass
Calculate m/z
214.19328
Sum Composition
WE 13:0
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)
GJWGZSBNFSBUPX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
SMILES (Click to copy)
CCCCCCCC(OCCCCC)=O

References

Other Databases

KEGG ID
C04780
HMDB ID
HMDB0036217
CHEBI ID
15720
PubChem CID
61185

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 248.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.37
Molar Refractivity 64.35

Admin

Created at
-
Updated at
14th Jun 2023