Structure Database (LMSD)

Common Name
ethyl 4-methyl-heptanoate
Systematic Name
ethyl 4-methyl-heptanoate
Synonyms
  • WE(2:0/7:0(4Me))
LM ID
LMFA07010518
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
SFE 10:0
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)
NYSADWJQUICPEE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3
SMILES (Click to copy)
O=C(CCC(C)CCC)OCC

Other Databases

CHEBI ID
179559
PubChem CID
10773534

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 3.05
Molar Refractivity 50.43

Admin

Created at
-
Updated at
6th Jun 2022