Structure Database (LMSD)

Common Name
octyl octanoate
Systematic Name
octyl octanoate
Synonyms
  • WE(8:0/8:0)
LM ID
LMFA07010449
Formula
C16H32O2
Exact Mass
Calculate m/z
256.24023
Sum Composition
WE 16:0
Abbrev Chains
WE 8:0/8:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
DJNTZVRUYMHBTD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCC)OCCCCCCCC

Other Databases

HMDB ID
HMDB0033166
CHEBI ID
174371
PubChem CID
61294

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 300.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.54
Molar Refractivity 78.20

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Created at
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Updated at
20th Feb 2024