Mrv0541 02261510332D          

  7  6  0  0  0  0            999 V2000
   -4.0366    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    4.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    5.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <ID>
CHEBI:84069

> <NAME>
pentanal

> <DEFINITION>
A saturated fatty aldehyde composed from five carbons in a straight chain.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45074

> <SYNONYM>
Valerylaldehyde; Valeryl aldehyde; Valeric aldehyde; Valeral; Pentyl aldehyde; pentanal; n-Valeraldehyde; n-Pentanal; Amylaldehyde; Amyl aldehyde

> <IUPAC_NAME>
valeraldehyde

> <FORMULA>
C5H10O

> <MASS>
86.13230

> <MONOISOTOPIC_MASS>
86.07316

> <CHARGE>
0

> <SMILES>
CCCCC=O

> <INCHI>
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

> <INCHIKEY>
HGBOYTHUEUWSSQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
110-62-3

> <REAXYS_REGISTRY_NUMBER>
1616304

> <CHEMIDPLUS>
110-62-3

> <METACYC_ACCESSION>
CPD-9053

> <NIST_CHEMISTRY_WEBBOOK>
110-62-3

> <PDBECHEM_ACCESSION>
PTL

> <WIKIPEDIA_ACCESSION>
Pentanal

> <PUBMED_CITATION>
25466114; 25616527

$$$$