Structure Database (LMSD)

O O
Common Name
Methyl 4-methyl-octanoate
Systematic Name
Methyl 4-methyl-octanoate
Synonyms
  • WE(1:0/8:0(4Me))
LM ID
LMFA07010520
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
SFE 10:0
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]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
MGQFXJXUQLOUMY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3
SMILES (Click to copy)
O=C(CCC(C)CCCC)OC

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
179558
PubChem CID
519186

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 196.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.77
Molar Refractivity 49.94

Admin

Created at
-
Updated at
6th Jun 2022