Marvin  11210721522D          

 12 11  0  0  1  0            999 V2000
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4 11  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <ID>
CHEBI:47856

> <NAME>
citronellal

> <DEFINITION>
A monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma.

> <STAR>
3

> <SYNONYM>
beta-citronellal; 3,7-dimethyl-6-octenal; 3,7-dimethyl-6-octen-1-al; 2,3-dihydrocitral

> <IUPAC_NAME>
3,7-dimethyloct-6-enal

> <FORMULA>
C10H18O

> <MASS>
154.24932

> <MONOISOTOPIC_MASS>
154.13577

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3

> <INCHIKEY>
NEHNMFOYXAPHSD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1720789

> <CAS_REGISTRY_NUMBER>
106-23-0

> <GMELIN_REGISTRY_NUMBER>
1521962

> <CHEMIDPLUS>
106-23-0

> <KEGG_COMPOUND_ACCESSION>
C17384

> <NIST_CHEMISTRY_WEBBOOK>
106-23-0

> <WIKIPEDIA_ACCESSION>
Citronellal

> <PUBMED_CITATION>
10771133; 22382815; 22559719; 22972327; 23047114; 23064632; 23065287; 23071142; 9540973

$$$$