Structure Database (LMSD)

Common Name
WE 6:0/8:0
Systematic Name
hexyl octanoate
Synonyms
  • WE(6:0/8:0)
LM ID
LMFA07010448
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]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eruca vesicaria subsp. sativa (#29727)
Magnoliopsida (#3398)
Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry.,
J Agric Food Chem, 2002
Pubmed ID: 12137490

String Representations

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

Other Databases

HMDB ID
HMDB0036216
CHEBI ID
87490
PubChem CID
14228

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
13th Nov 2025