Structure Database (LMSD)
Common Name
Methyl sorbate
Systematic Name
methyl (2E,4E)-hexa-2,4-dienoate
Synonyms
3D model of Methyl sorbate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KWKVAGQCDSHWFK-VNKDHWASSA-N
InChi (Click to copy)
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
SMILES (Click to copy)
C(=C/C=C/C)\C(=O)OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
9
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
139.32
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
1.29
Molar Refractivity
35.97
Admin
Created at
-
Updated at
6th Jun 2022