Structure Database (LMSD)

Common Name
Ethyl 2-ethyl-3-phenylpropanoate
Systematic Name
ethyl 2-benzylbutanoate
Synonyms
LM ID
LMFA07010853
Formula
C13H18O2
Exact Mass
Calculate m/z
206.13068
Sum Composition
SFE 13:4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
QDCUBAFTOOPBFR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
SMILES (Click to copy)
C1C=C(CC(CC)C(=O)OCC)C=CC=1

References

Other Databases

HMDB ID
HMDB0037194
CHEBI ID
186640
PubChem CID
62469

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 217.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.10
Molar Refractivity 61.05

Admin

Created at
-
Updated at
6th Jun 2022