Structure Database (LMSD)

Common Name
SFE 3:1(2)/8:0
Systematic Name
prop-2-en-1-yl octanoate
Synonyms
  • 2-Propenyl octanoate
  • Allyl octanoate
  • Allyl caprylate
LM ID
LMFA07010748
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
WE 11:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Carica papaya (#3649)
Magnoliopsida (#3398)
Volatile components of papaya (Carica papaya L., Maradol variety) fruit,
Flav Frag J, 2003

String Representations

InChiKey (Click to copy)
PZGMUSDNQDCNAG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
SMILES (Click to copy)
CCCCCCCC(OCC=C)=O

Other Databases

HMDB ID
HMDB0040593
CHEBI ID
172058
PubChem CID
20219

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.36
Molar Refractivity 55.02

Admin

Created at
-
Updated at
7th Jul 2023