Structure Database (LMSD)

Common Name
ethyl 4-methyl-octanoate
Systematic Name
ethyl 4-methyl-octanoate
Synonyms
  • WE(2:0/8:0(4Me))
LM ID
LMFA07010521
Formula
C11H22O2
Exact Mass
Calculate m/z
186.16198
Sum Composition
SFE 11:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

String Representations

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

Other Databases

CHEBI ID
179391
PubChem CID
92058

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 3.44
Molar Refractivity 55.05

Admin

Created at
-
Updated at
6th Jun 2022