Structure Database (LMSD)

Common Name
SFE 8:2(2E,6E)(3Me,7Me)/6:0
Systematic Name
(E)-3,7-Dimethyl-2,6-octadienyl hexanoate
Synonyms
  • WE(8:2(2E,6E)(3Me,7Me)/6:0)
  • Geranyl caproate
  • Geranyl hexanoate
LM ID
LMFA07010618
Formula
C16H28O2
Exact Mass
Calculate m/z
252.20893
Sum Composition
WE 16:2
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]
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Andrena (#48720)
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)
ARVSCQUZFFSNKF-NTCAYCPXSA-N
InChi (Click to copy)
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+
SMILES (Click to copy)
O=C(CCCCC)OC/C=C(\C)/CC/C=C(\C)/C

Other Databases

CHEBI ID
196061
PubChem CID
5365992

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 295.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.09
Molar Refractivity 78.01

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Created at
-
Updated at
8th Apr 2025