Structure Database (LMSD)

O O O
Common Name
Furfuryl octanoate
Systematic Name
furan-2-ylmethyl octanoate
Synonyms
LM ID
LMFA07010891
Formula
C13H20O3
Exact Mass
Calculate m/z
224.141245
Sum Composition
WE 13:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
JNIWCVWKECYDSV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3
SMILES (Click to copy)
O(C(=O)CCCCCCC)CC1OC=CC=1

References

Other Databases

HMDB ID
HMDB0037730
CHEBI ID
174158
PubChem CID
61985

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 228.65
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 3.68
Molar Refractivity 61.88

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Updated at
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