Structure Database (LMSD)

Common Name
hexyl octanoate
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
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

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

References

Comments
Pherobase Semiochemicals

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
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