Structure Database (LMSD)

Common Name
octyl butyrate
Systematic Name
octyl butyrate
Synonyms
  • WE(8:0/4:0)
LM ID
LMFA07010420
Formula
Exact Mass
Calculate m/z
200.17763
Sum Composition
Status
Active


Main

Classification

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
CHEBI ID
PubChem CID

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