Structure Database (LMSD)

O O
Common Name
2-Methylbutyl 2-methylpropionate
Systematic Name
2-Methylbutyl 2-methylpropionate
Synonyms
  • WE(4:0(2Me)/3:0(2Me))
LM ID
LMFA07010569
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
WE 9:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DUAXUBMIVRZGCO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3
SMILES (Click to copy)
O=C(C(C)C)OCC(C)CC

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
167088
PubChem CID
97883

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.52
Molar Refractivity 45.74

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Created at
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Updated at
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