Structure Database (LMSD)

Common Name
3-Methylenehexyl acetate
Systematic Name
3-Methylenehexyl acetate
Synonyms
LM ID
LMFA07010183
Formula
C9H16O2
Exact Mass
Calculate m/z
156.11503
Sum Composition
SFE 9:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

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
Pubmed ID: 24227581

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

Other Databases

CHEBI ID
195747
PubChem CID
14416698

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
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Updated at
15th Aug 2023