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
Classification
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
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
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