Structure Database (LMSD)
Common Name
octyl octanoate
Systematic Name
octyl octanoate
Synonyms
- WE(8:0/8:0)
3D model of octyl octanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
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
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
J Chem Ecol, 1985
Pubmed ID:
24309967
Other Databases
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
Admin
Created at
-
Updated at
20th Feb 2024