Structure Database (LMSD)
Common Name
octyl butyrate
Systematic Name
octyl butyrate
Synonyms
- WE(8:0/4:0)
3D model of octyl butyrate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
PWLNAUNEAKQYLH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
SMILES (Click to copy)
O=C(CCC)OCCCCCCCC
References
Comments
Pherobase Semiochemicals
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
231.10
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
3.97
Molar Refractivity
59.73
Admin
Created at
-
Updated at
6th Jun 2022