Structure Database (LMSD)

Common Name
Citronellyl butyrate
Systematic Name
3,7-dimethyloct-6-en-1-yl butanoate
Synonyms
LM ID
LMFA07010814
Formula
C14H26O2
Exact Mass
Calculate m/z
226.19328
Sum Composition
SFE 14:1
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]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

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

Other Databases

HMDB ID
HMDB0037227
CHEBI ID
171871
PubChem CID
8835

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

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Created at
-
Updated at
6th Jun 2022