Structure Database (LMSD)

O O
Common Name
Isopropyl hexanoate
Systematic Name
Isopropyl hexanoate
Synonyms
  • WE(2:0(1Me)/6:0)
LM ID
LMFA07010676
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)
JSHDAORXSNJOBA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
SMILES (Click to copy)
O=C(CCCCC)OC(C)C

References

Comments
Pherobase Semiochemicals

Other Databases

HMDB ID
HMDB0040430
CHEBI ID
179876
PubChem CID
16832

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.80
Molar Refractivity 45.88

Admin

Created at
-
Updated at
6th Jun 2022