Structure Database (LMSD)
Common Name
Octyl phenylacetate
Systematic Name
octyl 2-phenylacetate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Octyl phenylacetate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
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