Structure Database (LMSD)

Common Name
2E,4Z,6Z-Nonatrienal
Systematic Name
2E,4Z,6Z-Nonatrienal
Synonyms
LM ID
LMFA06000138
Formula
C9H12O
Exact Mass
Calculate m/z
136.088815
Sum Composition
FAL 9:3
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
Epitrix hirtipennis (#1191539)
Insecta (#50557)
Analysis of 2,4,6-nonatrienal geometrical isomers from male flea beetles, Epitrix hirtipennis and E. fuscula.,
J Agric Food Chem, 2008
Pubmed ID: 18553913

String Representations

InChiKey (Click to copy)
XHDSWFFUGPJMMN-YUHUOFHPSA-N
InChi (Click to copy)
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7+
SMILES (Click to copy)
C(/C=C/C=C\C=C/CC)(=O)[H]

Other Databases

CHEBI ID
196452
PubChem CID
44256566

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 162.49
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.26
Molar Refractivity 43.78

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Created at
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Updated at
6th Jan 2025