Marvin  02021012232D          

 16 16  0  0  0  0            999 V2000
   18.1192  -12.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4048  -12.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4048  -13.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1192  -13.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8337  -13.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8337  -12.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1192  -11.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8337  -11.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5482  -11.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2626  -11.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9771  -11.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6916  -11.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4061  -11.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1205  -11.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8337  -10.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5482   -9.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <ID>
CHEBI:55365

> <NAME>
alpha-hexylcinnamaldehyde

> <DEFINITION>
A member of the class of  cinnamaldehydes carrying a hexyl substituent at the α-position.

> <STAR>
3

> <SYNONYM>
Hexyl cinnamic aldehyde; alpha-n-Hexyl-beta-phenylacrolein; alpha-Hexylcinnamyl aldehyde; alpha-hexylcinnamic aldehyde; alpha-Hexylcinnamic aldehyde; alpha-Hexylcinnamaldehyde; alpha-Hexyl-beta-phenylacrolein; 2-Hexylcinnamaldehyde; 2-Hexyl-3-phenyl-2-propenal; 2-Benzylideneoctanal; 2-[(E)-benzylidene]octanal; 2-(Phenylmethylene)octanal

> <IUPAC_NAME>
(2E)-2-benzylideneoctanal

> <FORMULA>
C15H20O

> <MASS>
216.31870

> <MONOISOTOPIC_MASS>
216.15142

> <CHARGE>
0

> <SMILES>
CCCCCC\C(C=O)=C/c1ccccc1

> <INCHI>
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+

> <INCHIKEY>
GUUHFMWKWLOQMM-NTCAYCPXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2502968

> <CAS_REGISTRY_NUMBER>
101-86-0

> <REAXYS_REGISTRY_NUMBER>
2502968

> <CHEMIDPLUS>
101-86-0

> <NIST_CHEMISTRY_WEBBOOK>
101-86-0

> <PUBMED_CITATION>
16456532; 22302311

$$$$