Structure Database (LMSD)

Common Name
Neryl propionate
Systematic Name
(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate
Synonyms
  • SFE 8:2(2Z,6)(3Me,7Me)/2:0
LM ID
LMFA07010976
Formula
C13H22O2
Exact Mass
Calculate m/z
210.16198
Sum Composition
SFE 13:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dermatophagoides pteronyssinus (#6956)
Arachnida (#6854)
Pheromonal Communication in the European House Dust Mite, Dermatophagoides pteronyssinus.,
Insects, 2014
Pubmed ID: 26462831

String Representations

InChiKey (Click to copy)
BYCHQEILESTMQU-XFXZXTDPSA-N
InChi (Click to copy)
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
SMILES (Click to copy)
C/C(=C\CC/C(=C\COC(CC)=O)/C)/C

Other Databases

HMDB ID
HMDB0038258
CHEBI ID
174072
PubChem CID
5365982

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 243.12
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.92
Molar Refractivity 64.16

Admin

Created at
-
Updated at
4th Sep 2024