Structure Database (LMSD)

O O
Common Name
valeryl hexanoate
Systematic Name
valeryl hexanoate
Synonyms
  • WE(5:0/6:0)
LM ID
LMFA07010437
Formula
C11H22O2
Exact Mass
Calculate m/z
186.16198
Sum Composition
WE 11:0
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]

String Representations

InChiKey (Click to copy)
WRFZKAGPPQGDDQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
SMILES (Click to copy)
O=C(CCCCC)OCCCCC

References

Comments
Pherobase Semiochemicals

Other Databases

HMDB ID
HMDB0036229
CHEBI ID
179383
PubChem CID
10886

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 213.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.58
Molar Refractivity 55.12

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Created at
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Updated at
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