Structure database (LMSD)

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LM IDLMFA06000109
Common NameCaproaldehyde (W)
Systematic Namehexanal
SynonymsCaproic aldehyde
Exact Mass
100.0888 (neutral)    Calculate m/z:
FormulaC6H12O
CategoryFatty Acyls [FA]
Main ClassFatty aldehydes [FA06]
Sub Class-
AbbrevFAL 6:0
PubChem CID6184
KEGG IDC02373
HMDB IDHMDB0005994
CHEBI ID88528
InChIKeyJARKCYVAAOWBJS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
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SMILES
CCCCCC([H])=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
118.51Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.77Molar
Refractivity
30.21