Structure Database (LMSD)

Common Name
SFE 8:0/3:0(2Me)
Systematic Name
Octyl 2-methylpropanoate
Synonyms
  • Octyl isobutyrate
LM ID
LMFA07010504
Formula
C12H24O2
Exact Mass
Calculate m/z
200.17763
Sum Composition
WE 12:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Staphylinidae (#29026)
Insecta (#50557)
The defensive secretion of omaliinae and proteininae (Coleoptera: Staphylinidae): Its chemistry, biological and taxonomic significance,
Biochem Syst Ecol, 1991

String Representations

InChiKey (Click to copy)
PQCYCHFQWMNQRJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
SMILES (Click to copy)
O=C(C(C)C)OCCCCCCCC

Other Databases

HMDB ID
HMDB0034137
CHEBI ID
179746
PubChem CID
61024

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 231.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.83
Molar Refractivity 59.66

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Created at
-
Updated at
8th Jan 2026