Structure Database (LMSD)

Common Name
SFE 6:1(2E)/2:0
Systematic Name
2E-Hexenyl acetate
Synonyms
LM ID
LMFA07010178
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
SFE 8:1
Status
Curated
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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lethocerus (#43338)
Insecta (#50557)
Observations on the Metasternal Scent Glands of Lethocerus spp. (Heteroptera: Belostomatidae),
Ann Entomol Soc Amer, 1970

String Representations

InChiKey (Click to copy)
HRHOWZHRCRZVCU-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
SMILES (Click to copy)
O(C(=O)C)C/C=C/CCC

Other Databases

HMDB ID
HMDB0040212
CHEBI ID
141209
PubChem CID
2733294

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.19
Molar Refractivity 41.17

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Created at
-
Updated at
30th Aug 2024