Structure Database (LMSD)

Common Name
octyl 2-methyl-butanoate
Systematic Name
octyl 2-methyl-butanoate
Synonyms
  • WE(8:0/4:0(2Me))
LM ID
LMFA07010508
Formula
C13H26O2
Exact Mass
Calculate m/z
214.19328
Sum Composition
WE 13:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
BCOJVEMHTBSAOE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
SMILES (Click to copy)
O=C(C(C)CC)OCCCCCCCC

Other Databases

HMDB ID
HMDB0036219
CHEBI ID
89870
PubChem CID
520455

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 248.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.22
Molar Refractivity 64.28

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Updated at
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