Structure Database (LMSD)

O O
Common Name
Citronellyl propionate
Systematic Name
3,7-dimethyloct-6-en-1-yl propanoate
Synonyms
LM ID
LMFA07010820
Formula
C13H24O2
Exact Mass
Calculate m/z
212.17763
Sum Composition
SFE 13:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
POPNTVRHTZDEBW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
SMILES (Click to copy)
C/C(=C\CCC(C)CCOC(CC)=O)/C

References

Other Databases

HMDB ID
HMDB0037226
CHEBI ID
171788
PubChem CID
8834

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 245.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.00
Molar Refractivity 64.19

Admin

Created at
-
Updated at
6th Jun 2022