Structure Database (LMSD)
Common Name
Ethyl stearate
Systematic Name
ethyl octadecanoate
Synonyms
3D model of Ethyl stearate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Biological Context
Stearic acid is a saturated fatty acid commonly found in animal and vegetable fats that is frequently used in cosmetics, candles, soaps, plastics, oil pastels, and for softening rubber. Stearic acid ethyl ester (ethyl stearate) is the neutral, more lipid soluble form of the free acid. It perturbs the cell cycle and induces apoptosis in HepG2 cells and is a marker of excessive alcohol consumption that can be isolated from an individual’s hair.1,2
This information has been provided by Cayman Chemical
References
1. Hartwig, S., Auwärter, V., and Pragst, F. Fatty acid ethyl esters in scalp, public, axillary, beard and body hair as markers for alcohol misuse. Alcohol Alcohol. 38(2), 163-167 (2003).
String Representations
InChiKey (Click to copy)
MVLVMROFTAUDAG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
SMILES (Click to copy)
CCOC(=O)CCCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
369.50
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
7.10
Molar Refractivity
96.67
Admin
Created at
-
Updated at
6th Jun 2022