Structure Database (LMSD)

Common Name
Octyl phenylacetate
Systematic Name
octyl 2-phenylacetate
Synonyms
LM ID
LMFA07010982
Formula
C16H24O2
Exact Mass
Calculate m/z
248.17763
Sum Composition
SFE 16:4
Status
Active
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)
VGYPAVUJUMQTGE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
SMILES (Click to copy)
O=C(CC1C=CC=CC=1)OCCCCCCCC

Other Databases

HMDB ID
HMDB0037713
CHEBI ID
171692
PubChem CID
61050

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 269.12
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.42
Molar Refractivity 74.97

Admin

Created at
-
Updated at
6th Jun 2022