Structure Database (LMSD)

Common Name
Methyl 3-phenylpropanoate
Systematic Name
methyl 3-phenylpropanoate
Synonyms
LM ID
LMFA07010951
Formula
C10H12O2
Exact Mass
Calculate m/z
164.08373
Sum Composition
SFE 10:4
Status
Curated
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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
RPUSRLKKXPQSGP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
SMILES (Click to copy)
COC(=O)CCC1C=CC=CC=1

Other Databases

HMDB ID
HMDB0030060
CHEBI ID
89875
PubChem CID
7643

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 165.32
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.79
Molar Refractivity 46.78

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Created at
-
Updated at
6th Jun 2022