Structure Database (LMSD)

Common Name
Citronellyl hexanoate
Systematic Name
3,7-dimethyloct-6-en-1-yl hexanoate
Synonyms
LM ID
LMFA07010816
Formula
C16H30O2
Exact Mass
Calculate m/z
254.22458
Sum Composition
WE 16:1
Status
Curated
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)
KNYRCCKTQMBSFP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3
SMILES (Click to copy)
C/C(=C\CCC(C)CCOC(CCCCC)=O)/C

Other Databases

HMDB ID
HMDB0038958
CHEBI ID
170090
PubChem CID
114416

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 297.66
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.17
Molar Refractivity 78.04

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Updated at
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