Structure Database (LMSD)

Common Name
Neryl 8-methyldecanoate
Systematic Name
3,7-dimethyl-2Z,6-octadienyl 8-methyldecanoate
Synonyms
LM ID
LMFA07011156
Formula
C21H38O2
Exact Mass
Calculate m/z
322.28718
Sum Composition
WE 21:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helichrysum italicum subsp. italicum (#630309)
Magnoliopsida (#3398)
New neryl esters from Helichrysum italicum (Roth) G. Don (Asteraceae) essential oil.,
Nat Prod Res, 2020
Pubmed ID: 33111574

String Representations

InChiKey (Click to copy)
CGTSMPFIFKBTNI-SILNSSARSA-N
InChi (Click to copy)
InChI=1S/C21H38O2/c1-6-19(4)13-9-7-8-10-15-21(22)23-17-16-20(5)14-11-12-18(2)3/h12,16,19H,6-11,13-15,17H2,1-5H3/b20-16-
SMILES (Click to copy)
O=C(CCCCCCC(C)CC)OC/C=C(\CC/C=C(\C)/C)/C

Other Databases

PubChem CID
171120683

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 381.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.89
Molar Refractivity 101.03

Admin

Created at
29th Oct 2020
Updated at
29th Oct 2020