Structure Database (LMSD)

Common Name
ethyl 3-methyl-butanoate
Systematic Name
ethyl 3-methyl-butanoate
Synonyms
  • WE(2:0/4:0(3Me))
LM ID
LMFA07010511
Formula
C7H14O2
Exact Mass
Calculate m/z
130.09938
Sum Composition
SFE 7:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

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

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Oreotragus oreotragus (#66444)
Mammalia (#40674)
Mammalian Exocrine Secretions XI. Constituents of the Preorbital Secretion of Klipspringer, Oreotragus oreotragus,
Journal of Chemical Ecology, 1997

String Representations

InChiKey (Click to copy)
PPXUHEORWJQRHJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
SMILES (Click to copy)
O=C(CC(C)C)OCC

Other Databases

KEGG ID
C12290
HMDB ID
HMDB0030028
CHEBI ID
31571
PubChem CID
7945

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 144.60
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.88
Molar Refractivity 36.58

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Created at
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Updated at
6th Jun 2022