Structure Database (LMSD)

Common Name
3E-Hexenyl acetate
Systematic Name
3E-Hexenyl acetate
Synonyms
LM ID
LMFA07010179
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
SFE 8:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

String Representations

InChiKey (Click to copy)
NPFVOOAXDOBMCE-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
SMILES (Click to copy)
O(C(=O)C)CC/C=C/CC

Other Databases

HMDB ID
HMDB0032533
CHEBI ID
180297
PubChem CID
5352557

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

Admin

Created at
-
Updated at
6th Jun 2022