Structure Database (LMSD)

Common Name
3-Methyl-2-butenyl formate
Systematic Name
3-Methyl-2-butenyl formate
Synonyms
  • WE(4:1(2)(3Me)/1:0)
LM ID
LMFA07010575
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
Sum Composition
SFE 6:0
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]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
XKYICAQFSCFURC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
SMILES (Click to copy)
O=COCCC(C)C

Other Databases

KEGG ID
C12293
HMDB ID
HMDB0034163
CHEBI ID
31726
PubChem CID
8052

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.49
Molar Refractivity 31.96

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Created at
-
Updated at
6th Jun 2022