Structure Database (LMSD)

Common Name
WE 12:0/6:0
Systematic Name
dodecyl hexanoate
Synonyms
  • WE(12:0/6:0)
LM ID
LMFA07010441
Formula
C18H36O2
Exact Mass
Calculate m/z
284.271531
Sum Composition
WE 18:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Melandrena (#205281)
Insecta (#50557)
Chemistry of the Dufour's gland secretions of North American andrenid bees (Hymenoptera: Andrenidae).,
J Chem Ecol, 1981
Pubmed ID: 24420491

String Representations

InChiKey (Click to copy)
NZKTXIRCNHDQKO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O2/c1-3-5-7-8-9-10-11-12-13-15-17-20-18(19)16-14-6-4-2/h3-17H2,1-2H3
SMILES (Click to copy)
O=C(CCCCC)OCCCCCCCCCCCC

Other Databases

CHEBI ID
196216
PubChem CID
243807

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 334.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.32
Molar Refractivity 87.44

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Created at
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Updated at
20th Jan 2025