Structure Database (LMSD)

O O
Common Name
octyl butyrate
Systematic Name
octyl butyrate
Synonyms
  • WE(8:0/4:0)
LM ID
LMFA07010420
Formula
C12H24O2
Exact Mass
Calculate m/z
200.17763
Sum Composition
SFE 12:0
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)
PWLNAUNEAKQYLH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
SMILES (Click to copy)
O=C(CCC)OCCCCCCCC

References

Comments
Pherobase Semiochemicals

Other Databases

HMDB ID
HMDB0034136
CHEBI ID
89726
PubChem CID
61030

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 231.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.97
Molar Refractivity 59.73

Admin

Created at
-
Updated at
6th Jun 2022