Structure Database (LMSD)

O O
Common Name
Hexyl acetate
Systematic Name
Hexyl acetate
Synonyms
LM ID
LMFA07010184
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
SFE 8:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
AOGQPLXWSUTHQB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
SMILES (Click to copy)
O(C(=O)C)CCCCCC

References

Comments
Pherobase

Other Databases

HMDB ID
HMDB0029980
CHEBI ID
87510
PubChem CID
8908

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 161.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.41
Molar Refractivity 41.27

Admin

Created at
-
Updated at
6th Jun 2022