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Showing metabocard for (+/-)-2-Phenyl-4-methyl-2-hexenal (HMDB0303268)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:38:28 UTC
Update Date2021-09-24 00:38:28 UTC
HMDB IDHMDB0303268
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-2-Phenyl-4-methyl-2-hexenal
Description4-methyl-2-phenylhex-2-enal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. Based on a literature review very few articles have been published on 4-methyl-2-phenylhex-2-enal.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)


  Mrv1533007151515362D          

 14 14  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
  9 11  1  4  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)

HMDB0303268
     RDKit          3D
(+/-)-2-Phenyl-4-methyl-2-hexenal
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.0476   -0.9062   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954    0.0482   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.5358    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -0.5657    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -0.2777    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.6195   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.7838   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.1696   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.4066   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    1.4042   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453    1.2305   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.0263    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.9763    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.7881    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.7699   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.9305   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.6372    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    0.0238   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.0597   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -1.6937   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.3149    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    0.4551    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.8752    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.1063    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    2.4773   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    2.3925   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.0228   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -0.1444    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -1.9295    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.6685    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)


  Mrv1533007151515362D          

 14 14  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
  9 11  1  4  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303268

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C=C(C=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O/c1-3-11(2)9-13(10-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3

> <INCHI_KEY>
IOIWDGZFMUCYJR-UHFFFAOYSA-N

> <FORMULA>
C13H16O

> <MOLECULAR_WEIGHT>
188.27

> <EXACT_MASS>
188.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.292767690515408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-phenylhex-2-enal

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.605210256666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538807562542521

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.242200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-phenylhex-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)

HMDB0303268
     RDKit          3D
(+/-)-2-Phenyl-4-methyl-2-hexenal
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.0476   -0.9062   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954    0.0482   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.5358    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -0.5657    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -0.2777    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.6195   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.7838   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.1696   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.4066   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    1.4042   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453    1.2305   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.0263    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.9763    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.7881    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.7699   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.9305   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.6372    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    0.0238   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.0597   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -1.6937   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.3149    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    0.4551    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.8752    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.1063    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    2.4773   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    2.3925   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.0228   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -0.1444    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -1.9295    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.6685    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

PDB for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1   11                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   11   13                                                       
CONECT   10   13   14                                                       
CONECT   11    2    3    9                                                  
CONECT   12    7    8   13                                                  
CONECT   13    9   10   12                                                  
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)

COMPND    HMDB0303268
HETATM    1  C1  UNL     1      -4.048  -0.906  -0.489  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.795   0.048  -0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.801  -0.536   0.250  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.292  -0.566   1.717  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.394  -0.278   0.226  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.427   0.620  -0.229  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.009   1.784  -0.948  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.127   2.170  -1.254  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.869   0.407  -0.043  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.756   1.404  -0.334  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.145   1.230  -0.211  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.653   0.026   0.214  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.775  -0.976   0.508  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.382  -0.788   0.380  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.710  -0.770  -1.342  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.626  -1.930  -0.486  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.453  -0.637   0.489  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.507   0.024  -1.685  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.192   1.060  -0.381  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.875  -1.694  -0.000  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.095  -1.315   1.847  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.603   0.455   2.033  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.428  -0.875   2.330  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.152  -1.106   0.823  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.798   2.477  -1.308  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.486   2.392  -0.662  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.839   2.023  -0.444  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.722  -0.144   0.321  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.130  -1.929   0.843  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.803  -1.669   0.630  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5   20
CONECT    4   21   22   23
CONECT    5    6    6   24
CONECT    6    7    9
CONECT    7    8    8   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END
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SMILES for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)

CCC(C)C=C(C=O)C1=CC=CC=C1
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INCHI for HMDB0303268 ((+/-)-2-Phenyl-4-methyl-2-hexenal)

InChI=1S/C13H16O/c1-3-11(2)9-13(10-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H16O
Average Molecular Weight188.27
Monoisotopic Molecular Weight188.120115135
IUPAC Name4-methyl-2-phenylhex-2-enal
Traditional Name4-methyl-2-phenylhex-2-enal
CAS Registry NumberNot Available
SMILES
CCC(C)C=C(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H16O/c1-3-11(2)9-13(10-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
InChI KeyIOIWDGZFMUCYJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Styrene
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.73ALOGPS
logP3.61ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.24 m³·mol⁻¹ChemAxon
Polarizability22.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+142.23732859911
AllCCS[M+H-H2O]+137.99232859911
AllCCS[M+Na]+147.33232859911
AllCCS[M+NH4]+146.19232859911
AllCCS[M-H]-147.10832859911
AllCCS[M+Na-2H]-147.87232859911
AllCCS[M+HCOO]-148.80432859911
DeepCCS[M+H]+144.85130932474
DeepCCS[M-H]-142.3330932474
DeepCCS[M-2H]-178.07730932474
DeepCCS[M+Na]+153.61530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 10V, Positive-QTOFsplash10-000i-1900000000-3183385cd7b4f9b3fe972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 20V, Positive-QTOFsplash10-014r-7900000000-aeed9a559548dd42723d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 40V, Positive-QTOFsplash10-0ldi-9200000000-94852584425044d39d9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 10V, Negative-QTOFsplash10-000i-0900000000-4daebb64da104eefd3132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 20V, Negative-QTOFsplash10-000i-3900000000-e00f98c5a6c6962a92672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 40V, Negative-QTOFsplash10-016r-8900000000-d70444ce540f2f168d732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 10V, Positive-QTOFsplash10-0f80-0900000000-825c17e0aaf502f524562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 20V, Positive-QTOFsplash10-0udi-3900000000-3313416238ce022f640c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 40V, Positive-QTOFsplash10-0udi-5900000000-35bd30faad35d4a89d3c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 10V, Negative-QTOFsplash10-0a4r-0900000000-0bd460d03f02300be1bc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 20V, Negative-QTOFsplash10-0a4i-0900000000-4e9dcec09f094d78cdb92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2-Phenyl-4-methyl-2-hexenal 40V, Negative-QTOFsplash10-0fb9-5900000000-106a002b4733380e53d82021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010073
KNApSAcK IDNot Available
Chemspider ID23350625
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53424808
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available