Structure Database (LMSD)

Common Name
propyl stearate
Systematic Name
propyl octadecanoate
Synonyms
  • Octadecanoic acid, propyl ester
  • stearic acid propyl ester
LM ID
LMFA07011006
Formula
C21H42O2
Exact Mass
Calculate m/z
326.31848
Sum Composition
SFE 21:0
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]

String Representations

InChiKey (Click to copy)
BTAXGNQLYFDKEF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h3-20H2,1-2H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC)(OCCC)=O

Other Databases

CHEBI ID
64761
PubChem CID
77190

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 386.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 101.29

Admin

Created at
-
Updated at
6th Jun 2022