Marvin  09261115382D          

  5  4  0  0  0  0            999 V2000
    9.5810   -4.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2891   -3.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0131   -4.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <ID>
CHEBI:17153

> <NAME>
propanal

> <DEFINITION>
An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45052; CHEBI:41359; CHEBI:8468; CHEBI:14898; CHEBI:26281

> <SYNONYM>
Propylic aldehyde; Propylaldehyde; Propyl aldehyde; Propionic aldehyde; Propionaldehyde; Propional; Propanaldehyde; propanal; Propanal; Propaldehyde; n-Propionaldehyde; n-Propanal; Methylacetaldehyde; C2H5CHO; Aldehyde propionique; 1-Propanal

> <IUPAC_NAME>
propionaldehyde

> <FORMULA>
C3H6O

> <MASS>
58.07910

> <MONOISOTOPIC_MASS>
58.04186

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

> <INCHIKEY>
NBBJYMSMWIIQGU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123-38-6

> <REAXYS_REGISTRY_NUMBER>
506010

> <CHEMIDPLUS>
123-38-6

> <KEGG_COMPOUND_ACCESSION>
C00479

> <METACYC_ACCESSION>
CPD-665

> <NIST_CHEMISTRY_WEBBOOK>
123-38-6

> <PDBECHEM_ACCESSION>
CBG

> <WIKIPEDIA_ACCESSION>
Propanal

> <PUBMED_CITATION>
20097366; 21568340

$$$$