Structure Database (LMSD)

O O
Common Name
Citronellyl alpha-toluate
Systematic Name
3,7-dimethyloct-6-en-1-yl 2-phenylacetate
Synonyms
LM ID
LMFA07010813
Formula
C18H26O2
Exact Mass
Calculate m/z
274.19328
Sum Composition
WE 18:5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
CVJBFMVLVJZZMM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
SMILES (Click to copy)
C/C(=C\CCC(C)CCOC(CC1C=CC=CC=1)=O)/C

References

Other Databases

HMDB ID
HMDB0037230
PubChem CID
8767

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 301.08
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.83
Molar Refractivity 84.04

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Updated at
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