ChEBI


 12 11  0  0  0  0  0  0  0  0  1 V2000
   21.1823  -26.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0849  -26.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1823  -25.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9876  -26.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8902  -26.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7929  -26.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956  -26.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5982  -26.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5009  -26.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4035  -26.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3062  -26.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2796  -26.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <ID>
CHEBI:31457

> <NAME>
decanal

> <DEFINITION>
A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid).

> <STAR>
3

> <SYNONYM>
n-decyl aldehyde; n-decanal; n-decaldehyde; decanaldehyde; Decanal; decanal; caprinaldehyde; capraldehyde; 1-decyl aldehyde; 1-Decanal

> <IUPAC_NAME>
decanal

> <FORMULA>
C10H20O

> <MASS>
156.26520

> <MONOISOTOPIC_MASS>
156.15142

> <CHARGE>
0

> <SMILES>
[H]C(=O)CCCCCCCCC

> <INCHI>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

> <INCHIKEY>
KSMVZQYAVGTKIV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
112-31-2

> <GMELIN_REGISTRY_NUMBER>
218612

> <REAXYS_REGISTRY_NUMBER>
1362530

> <CHEMIDPLUS>
112-31-2

> <KEGG_COMPOUND_ACCESSION>
C12307

> <KNAPSACK_ACCESSION>
C00030804

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA06000052

> <METACYC_ACCESSION>
CPD-8490

> <NIST_CHEMISTRY_WEBBOOK>
112-31-2

> <WIKIPEDIA_ACCESSION>
Decanal

> <PUBMED_CITATION>
23513747; 24444903; 24491729

$$$$