Structure Database (LMSD)

Common Name
Methyl butyrate
Systematic Name
Methyl butyrate
Synonyms
  • WE(1:0/4:0)
LM ID
LMFA07010528
Formula
C5H10O2
Exact Mass
Calculate m/z
102.06808
Sum Composition
SFE 5:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
UUIQMZJEGPQKFD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
SMILES (Click to copy)
O=C(CCC)OC

Other Databases

HMDB ID
HMDB0033890
CHEBI ID
88806
PubChem CID
12180

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 110.00
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 0.96
Molar Refractivity 26.92

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Created at
-
Updated at
6th Jun 2022