ChEBI
  Marvin  09080510532D          

  6  5  0  0  0  0            999 V2000
    6.7944   -3.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -3.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -2.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241   -3.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  4  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <ID>
CHEBI:15743

> <NAME>
butanal

> <DEFINITION>
A member of the class of  butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3233; CHEBI:13923; CHEBI:22938

> <SYNONYM>
n-C3H7CHO; n-Butyraldehyde; n-Butyl aldehyde; n-Butanal; Butyrylaldehyde; Butyric aldehyde; Butyraldehyde; Butyraldehyd; Butyral; Butylaldehyde; Butyl aldehyde; Butanaldehyde; butanal; Butanal; butan-1-al; Butaldehyde; Butal; Aldeide butirrica; Aldehyde butyrique; 1-Butanal; 1-Butanal

> <IUPAC_NAME>
butanal

> <FORMULA>
C4H8O

> <MASS>
72.10572

> <MONOISOTOPIC_MASS>
72.05751

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

> <INCHIKEY>
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123-72-8

> <REAXYS_REGISTRY_NUMBER>
506061

> <CHEMIDPLUS>
123-72-8

> <KEGG_COMPOUND_ACCESSION>
C01412

> <METACYC_ACCESSION>
BUTANAL

> <NIST_CHEMISTRY_WEBBOOK>
123-72-8

> <WIKIPEDIA_ACCESSION>
Butanal

> <PUBMED_CITATION>
16347493; 20833537

$$$$