Structure Database (LMSD)

O H OH
Common Name
4-hydroxy caproaldehyde
Systematic Name
4-hydroxy-hexanal
Synonyms
LM ID
LMFA06000013
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
Sum Composition
FAL 6:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

String Representations

InChiKey (Click to copy)
HAPLZPWSLJPZBM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-2-6(8)4-3-5-7/h5-6,8H,2-4H2,1H3
SMILES (Click to copy)
CCC(O)CCC([H])=O

References

Other Databases

CHEBI ID
179302
PubChem CID
131022

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 1.02
Molar Refractivity 32.11

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Created at
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Updated at
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