Structure Database (LMSD)
Common Name
3-Methylenehexyl acetate
Systematic Name
3-Methylenehexyl acetate
Synonyms
3D model of 3-Methylenehexyl acetate
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)
LANNBUOMKVZPEI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-4-5-8(2)6-7-11-9(3)10/h2,4-7H2,1,3H3
SMILES (Click to copy)
O(C(=O)C)CCC(=C)CCC
References
Comments
Pherobase
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Oechalia schellenbergii
(#468264)
Insecta
(#50557)
Identification of presumed pheromone blend from australasian predaceous bug,Oechalia schellenbergii (Heteroptera: Pentatomidae).,
J Chem Ecol, 1996
J Chem Ecol, 1996
Pubmed ID:
24227581
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
176.56
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.58
Molar Refractivity
45.79
Admin
Created at
-
Updated at
15th Aug 2023