Structure Database (LMSD)

O O OH
Common Name
3-Hydroxynonyl acetate
Systematic Name
3-hydroxynonyl acetate
Synonyms
LM ID
LMFA07010753
Formula
C11H22O3
Exact Mass
Calculate m/z
202.156895
Sum Composition
SFE 11:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
RTYFAKSWXDNPPU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3
SMILES (Click to copy)
O=C(C)OCCC(CCCCCC)O

References

Other Databases

HMDB ID
HMDB0032443
CHEBI ID
149579
PubChem CID
234237

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 222.59
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.84
Molar Refractivity 57.02

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Created at
-
Updated at
6th Jun 2022