Structure Database (LMSD)
Common Name
Citronellyl butyrate
Systematic Name
3,7-dimethyloct-6-en-1-yl butanoate
Synonyms
3D model of Citronellyl butyrate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XQPZQXTWYZAXAK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
SMILES (Click to copy)
C/C(=C\CCC(C)CCOC(CCC)=O)/C
References
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
0
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
263.06
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.39
Molar Refractivity
68.80
Admin
Created at
-
Updated at
6th Jun 2022