Structure Database (LMSD)

Common Name
Propyl pentanoate
Systematic Name
propyl pentanoate
Synonyms
LM ID
LMFA07011005
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
SFE 8:0
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]

String Representations

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

Other Databases

HMDB ID
HMDB0040296
CHEBI ID
89769
PubChem CID
67328

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

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Created at
-
Updated at
6th Jun 2022