Structure Database (LMSD)

Common Name
WE 8:0/6:0
Systematic Name
octyl hexanoate
Synonyms
  • WE(8:0/6:0)
LM ID
LMFA07010439
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
WE 14:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

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
Dufourea novaeangliae (#178035)
Insecta (#50557)
Exocrine secretions of bees : VI. Unsaturated ketones and aliphatic esters in the Dufour's gland secretion ofDufourea novaeangliae (Hymenoptera: Halictidae).,
J Chem Ecol, 1985
Pubmed ID: 24309967

String Representations

InChiKey (Click to copy)
CMNMHJVRZHGAAK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
SMILES (Click to copy)
O=C(CCCCC)OCCCCCCCC

Other Databases

CHEBI ID
179787
PubChem CID
21006

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.76
Molar Refractivity 68.97

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Created at
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Updated at
14th Feb 2025