Structure Database (LMSD)

Common Name
Neryl 4-methylhexanoate
Systematic Name
3,7-dimethyl-2Z,6-octadienyl 4-methylhexanoate
Synonyms
LM ID
LMFA07011158
Formula
C17H30O2
Exact Mass
Calculate m/z
266.22458
Sum Composition
WE 17:2
Status
Curated
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)
VMDVEVOHJJZFGJ-VBKFSLOCSA-N
InChi (Click to copy)
InChI=1S/C17H30O2/c1-6-15(4)10-11-17(18)19-13-12-16(5)9-7-8-14(2)3/h8,12,15H,6-7,9-11,13H2,1-5H3/b16-12-
SMILES (Click to copy)
O=C(CCC(C)CC)OC/C=C(\CC/C=C(\C)/C)/C

Other Databases

PubChem CID
171120681

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 312.32
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.33
Molar Refractivity 82.56

Admin

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