Structure Database (LMSD)

Common Name
2E,4Z-Octadienal
Systematic Name
2E,4Z-Octadienal
Synonyms
LM ID
LMFA06000132
Formula
C8H12O
Exact Mass
Calculate m/z
124.088815
Sum Composition
FAL 8:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cimex lectularius (#79782)
Insecta (#50557)
Identification of the airborne aggregation pheromone of the common bed bug, Cimex lectularius.,
J Chem Ecol, 2008
Pubmed ID: 18470566

String Representations

InChiKey (Click to copy)
DVVATNQISMINCX-SCFJQAPRSA-N
InChi (Click to copy)
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4-,7-6+
SMILES (Click to copy)
C(/C=C/C=C\CCC)(=O)[H]

Other Databases

CHEBI ID
195672
PubChem CID
5352875

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 147.83
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.10
Molar Refractivity 39.25

Admin

Created at
-
Updated at
6th Jan 2025