Structure Database (LMSD)
Common Name
Octyl propanoate
Systematic Name
octyl propanoate
Synonyms
- SFE(8:0/3:0)
3D model of Octyl propanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
CEQGYPPMTKWBIU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3
SMILES (Click to copy)
CCCCCCCCOC(CC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
0
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
213.80
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
3.58
Molar Refractivity
55.12
Admin
Created at
-
Updated at
14th Jun 2023