Structure Database (LMSD)

Common Name
dodecyl butyrate
Systematic Name
dodecyl butyrate
Synonyms
  • WE(12:0/4:0)
LM ID
LMFA07010424
Formula
C16H32O2
Exact Mass
Calculate m/z
256.24023
Sum Composition
SFE 16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
JEPXJYKYHMEESP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3
SMILES (Click to copy)
O=C(CCC)OCCCCCCCCCCCC

Other Databases

HMDB ID
HMDB0032249
CHEBI ID
174367
PubChem CID
245572

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 300.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.54
Molar Refractivity 78.20

Admin

Created at
-
Updated at
6th Jun 2022