Structure Database (LMSD)
Common Name
Ethyl sorbate
Systematic Name
ethyl (2E,4E)-hexa-2,4-dienoate
Synonyms
3D model of Ethyl sorbate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OZZYKXXGCOLLLO-TWTPFVCWSA-N
InChi (Click to copy)
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
SMILES (Click to copy)
C(=C/C=C/C)\C(=O)OCC
References
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
156.62
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
1.97
Molar Refractivity
41.08
Admin
Created at
-
Updated at
6th Jun 2022