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
C6H12O2
Abbrev
FA 6:0
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Straight chain fatty acids [FA0101]

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
Caproic acid
KEGG ID
C01585
HMDB ID
HMDB0000535
CHEBI ID
30776
LIPIDBANK ID
DFA0006
PubChem CID
8892
PlantFA ID
10015
SwissLipids ID
SLM:000001196

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

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022