Structure Database (LMSD)
Common Name
methyl 13-butylperoxy-9,11-octadecadienoate
Systematic Name
methyl 13-butylperoxy-9,11-octadecadienoate
Synonyms
LM ID
LMFA01040037
Formula
Exact Mass
Calculate m/z
382.30831
Sum Composition
Status
Active
3D model of methyl 13-butylperoxy-9,11-octadecadienoate
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)
GUWYTNFTPALBOJ-AEPWDTSSSA-N
InChi (Click to copy)
InChI=1S/C23H42O4/c1-6-7-15-18-21(26-27-23(2,3)4)19-16-13-11-9-8-10-12-14-17-20-22(24)25-5/h11,13,16,19,21H,6-10,12,14-15,17-18,20H2,1-5H3/b13-11+,19-16+
SMILES (Click to copy)
C(/C=C/C(OOC(C)(C)C)CCCCC)=C\CCCCCCCC(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Decomposition of linoleic acid hydroperoxides II. Breakdown of Methyl 13-hydroperoxy-cis-9-trans-11-octadecadienoate by Radicals or Copper II Ions,
Z Lebensm Unters Forsch, 1981
Z Lebensm Unters Forsch, 1981
DOI:
10.1007/BF01041980
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
433.70
Topological Polar Surface Area
44.76
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
7.27
Molar Refractivity
113.49
Admin
Created at
-
Updated at
7th Jun 2022