Structure Database (LMSD)

Common Name
Isopropyl octanoate
Systematic Name
Isopropyl octanoate
Synonyms
  • WE(/2:0(1Me)/8:0)
LM ID
LMFA07010653
Formula
C11H22O2
Exact Mass
Calculate m/z
186.16198
Sum Composition
SFE 11:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

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

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
WCGIIHOFOFCKSM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
SMILES (Click to copy)
O=C(CCCCCCC)OC(C)C

Other Databases

CHEBI ID
179389
PubChem CID
21606

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 213.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.58
Molar Refractivity 55.12

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Created at
-
Updated at
6th Jun 2022