Structure Database (LMSD)

Common Name
Neryl 6-methyloctanoate
Systematic Name
3,7-dimethyl-2Z,6-octadienyl 6-methyloctanoate
Synonyms
LM ID
LMFA07011157
Formula
C19H34O2
Exact Mass
Calculate m/z
294.25588
Sum Composition
WE 19:2
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)
ZJODZCHRZJBYBT-JXAWBTAJSA-N
InChi (Click to copy)
InChI=1S/C19H34O2/c1-6-17(4)11-7-8-13-19(20)21-15-14-18(5)12-9-10-16(2)3/h10,14,17H,6-9,11-13,15H2,1-5H3/b18-14-
SMILES (Click to copy)
O=C(CCCCC(C)CC)OC/C=C(\CC/C=C(\C)/C)/C

Other Databases

PubChem CID
171120682

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 346.92
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.11
Molar Refractivity 91.79

Admin

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