Structure Database (LMSD)

Common Name
Caproic acid
Systematic Name
Hexanoic acid
Synonyms
  • Capronic acid
  • C6:0
  • Butylacetic acid
  • Pentylformic acid
LM ID
LMFA01010006
Status
Active
Exact Mass
Calculate m/z
116.08373
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FUZZWVXGSFPDMH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
SMILES (Click to copy)
CCCCCC(=O)O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
PlantFA ID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.65
Molar Refractivity 31.78

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Created at
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Updated at
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