Structure Database (LMSD)

O O
Common Name
Methyl octanoate
Systematic Name
Methyl octanoate
Synonyms
  • WE(1:0/8:0)
LM ID
LMFA07010446
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
SFE 9:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCC)OC

References

Comments
Pherobase Semiochemicals

Other Databases

HMDB ID
HMDB0031291
CHEBI ID
87432
PubChem CID
8091
Cayman ID
26717

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.52
Molar Refractivity 45.39

Admin

Created at
-
Updated at
6th Jun 2022