Structure Database (LMSD)

O O
Common Name
Butyl pentanoate
Systematic Name
butyl pentanoate
Synonyms
LM ID
LMFA07010796
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
SFE 9:0
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)
OKJADYKTJJGKDX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
SMILES (Click to copy)
O(C(=O)CCCC)CCCC

References

Other Databases

HMDB ID
HMDB0040295
CHEBI ID
89761
PubChem CID
61137

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
6th Jun 2022