Structure Database (LMSD)

Common Name
Citronellyl pentanoate
Systematic Name
3,7-dimethyloct-6-en-1-yl pentanoate
Synonyms
LM ID
LMFA07010819
Formula
C15H28O2
Exact Mass
Calculate m/z
240.20893
Sum Composition
WE 15:1
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]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
PFOJEJPZUVQHEH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3
SMILES (Click to copy)
C/C(=C\CCC(C)CCOC(CCCC)=O)/C

Other Databases

HMDB ID
HMDB0037229
CHEBI ID
171851
PubChem CID
61416

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 280.36
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.78
Molar Refractivity 73.42

Admin

Created at
-
Updated at
-