Structure Database (LMSD)

Common Name
butyl hexanoate
Systematic Name
butyl hexanoate
Synonyms
  • WE(4:0/6:0)
LM ID
LMFA07010436
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
SFE 10:0
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)
RPRPDTXKGSIXMD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
SMILES (Click to copy)
O=C(CCCCC)OCCCC

Other Databases

HMDB ID
HMDB0040211
CHEBI ID
89561
PubChem CID
12294

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 196.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.19
Molar Refractivity 50.50

Admin

Created at
-
Updated at
6th Jun 2022