Structure Database (LMSD)

Common Name
Methyl 4-phenylbutanoate
Systematic Name
methyl 4-phenylbutanoate
Synonyms
LM ID
LMFA07010955
Formula
C11H14O2
Exact Mass
Calculate m/z
178.09938
Sum Composition
SFE 11:4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
YRYZGVBKMWFWGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
SMILES (Click to copy)
O(C)C(=O)CCCC1=CC=CC=C1

Other Databases

HMDB ID
HMDB0036385
CHEBI ID
173827
PubChem CID
281254

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 182.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.18
Molar Refractivity 51.40

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Created at
-
Updated at
6th Jun 2022