Ketcher 09151517522D 1   1.00000     0.00000     0

  7  6  0     0  0            999 V2000
   16.3663   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5020   -7.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2350   -7.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5020   -8.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0992   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0936   -6.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  6  7  2  0     0  0
M  END
> <ID>
CHEBI:17998

> <NAME>
4-methylpentanal

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1901; CHEBI:44083; CHEBI:12028; CHEBI:20449

> <SYNONYM>
Isohexanal; Isocaproaldehyde; 4-methylpentanal; 4-Methylpentanal; 4-Methyl valeraldehyde

> <IUPAC_NAME>
4-methylpentanal

> <FORMULA>
C6H12O; C6H12O

> <MASS>
100.159

> <MONOISOTOPIC_MASS>
100.08882

> <CHARGE>
0

> <SMILES>
C(C(C)C)CC=O

> <INCHI>
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

> <INCHIKEY>
JGEGJYXHCFUMJF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1119-16-0

> <KEGG_COMPOUND_ACCESSION>
C02373

$$$$