Structure Database (LMSD)

Common Name
Dodecyl acetate
Systematic Name
Dodecyl acetate
Synonyms
LM ID
LMFA07010262
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
SFE 14:0
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]

References

Comments
Pherobase

String Representations

InChiKey (Click to copy)
VZWGRQBCURJOMT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3
SMILES (Click to copy)
O(C(=O)C)CCCCCCCCCCCC

Other Databases

HMDB ID
HMDB0038969
CHEBI ID
165649
PubChem CID
8205

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.76
Molar Refractivity 68.97

Admin

Created at
-
Updated at
6th Jun 2022