Structure Database (LMSD)

O O
Common Name
hexadecyl butyrate
Systematic Name
hexadecyl butyrate
Synonyms
  • WE(16:0/4:0)
LM ID
LMFA07010428
Formula
C20H40O2
Exact Mass
Calculate m/z
312.30283
Sum Composition
SFE 20:0
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]

String Representations

InChiKey (Click to copy)
NJVKAQGGBANCKG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2/h3-19H2,1-2H3
SMILES (Click to copy)
O=C(CCC)OCCCCCCCCCCCCCCCC

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
179719
PubChem CID
522033

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 369.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.10
Molar Refractivity 96.67

Admin

Created at
-
Updated at
6th Jun 2022