Structure Database (LMSD)

Common Name
WE 6:0/12:0
Systematic Name
hexyl dodecanoate
Synonyms
  • WE(6:0/12:0)
LM ID
LMFA07010466
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
Trigona recursa (#478162)
Insecta (#50557)
Hexyl decanoate, the first trail pheromone compound identified in a stingless bee, Trigona recursa.,
J Chem Ecol, 2006
Pubmed ID: 16718558

String Representations

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

Other Databases

HMDB ID
HMDB0061946
CHEBI ID
88837
PubChem CID
94454

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
15th Jan 2025