Structure Database (LMSD)

Common Name
SFE 7:0/2:0
Systematic Name
Heptyl acetate
Synonyms
  • SFE(7:0/2:0)
LM ID
LMFA07010186
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
SFE 9:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Leptoglossus occidentalis (#236887)
Insecta (#50557)
Alarm pheromone system of the western conifer seed bug, Leptoglossus occidentalis,
J Chem Ecol, 1998

String Representations

InChiKey (Click to copy)
ZCZSIDMEHXZRLG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
SMILES (Click to copy)
O(C(=O)C)CCCCCCC

Other Databases

Wikipedia
Heptyl_acetate
HMDB ID
HMDB0031480
CHEBI ID
165651
PubChem CID
8159

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.80
Molar Refractivity 45.88

Admin

Created at
-
Updated at
10th Jul 2023