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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:35:08 UTC

Update Date

2021-09-24 05:35:08 UTC

HMDB ID

HMDB0303911

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one

Description

(3Z)-4-(2,3,5-trimethylphenyl)but-3-en-2-one belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on (3Z)-4-(2,3,5-trimethylphenyl)but-3-en-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0303911
     RDKit          3D
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0476    0.6812    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.1999    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.4930    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.5420   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.9707   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.7273   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.7481   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -1.5627    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -2.7027    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2659    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.7980   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.1843    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.5441   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    1.7571   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386    0.8188    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.5829    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.1211    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -0.7647   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -1.5620   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -2.7590   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -2.5668    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.6571    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -2.6889    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.0537    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    2.8742    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    2.2084    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.4229   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    2.4350   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.4272   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2658   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv1533007131514012D          

 16 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -1.2375    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
   -0.7145   -0.4125    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
    0.7145    1.2375    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
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303911

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(/[H])C1=CC(C)=CC(C)=C1C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O/c1-9-7-10(2)12(4)13(8-9)6-5-11(3)14/h5-8H,1-4H3/b6-5-

> <INCHI_KEY>
UABKUEYIQHSUFJ-WAYWQWQTSA-N

> <FORMULA>
C13H16O

> <MOLECULAR_WEIGHT>
188.27

> <EXACT_MASS>
188.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.340004109695577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-4-(2,3,5-trimethylphenyl)but-3-en-2-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.005975950666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.677122264957642

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731400733042783

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.734600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-(2,3,5-trimethylphenyl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303911
     RDKit          3D
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0476    0.6812    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.1999    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.4930    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.5420   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.9707   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.7273   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.7481   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -1.5627    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -2.7027    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2659    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.7980   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.1843    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.5441   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    1.7571   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386    0.8188    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.5829    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.1211    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -0.7647   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -1.5620   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -2.7590   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -2.5668    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.6571    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -2.6889    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.0537    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    2.8742    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    2.2084    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.4229   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    2.4350   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.4272   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2658   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   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      -1.334  -0.770   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.334  -2.310   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   11   15                                                  
CONECT    6    5   13   16                                                  
CONECT    7    9   10                                                       
CONECT    8    9   13                                                       
CONECT    9    1    7    8                                                  
CONECT   10    2    7   12                                                  
CONECT   11    3    5   14                                                  
CONECT   12    4   10   13                                                  
CONECT   13    6    8   12                                                  
CONECT   14   11                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0303911
HETATM    1  C1  UNL     1       4.048   0.681   0.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.646   0.200   0.348  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.743   0.493   1.153  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.508  -0.542  -0.867  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.365  -0.971  -1.321  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.117  -0.727  -0.664  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.718  -1.748  -0.218  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.967  -1.563   0.310  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.820  -2.703   0.773  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.429  -0.266   0.405  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.663   0.798  -0.017  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.180   2.184   0.096  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.390   0.544  -0.552  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.304   1.757  -1.109  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.139   0.819   1.783  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.300   1.583   0.112  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.753  -0.121   0.395  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.435  -0.765  -1.457  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.344  -1.562  -2.275  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.316  -2.759  -0.311  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.811  -2.567   0.256  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.419  -3.657   0.377  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.967  -2.689   1.857  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.397  -0.054   0.811  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.354   2.874   0.262  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.829   2.208   0.993  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.755   2.423  -0.839  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.559   2.435  -0.292  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.146   1.427  -1.746  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.392   2.266  -1.853  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   13
CONECT    7    8   20
CONECT    8    9   10   10
CONECT    9   21   22   23
CONECT   10   11   24
CONECT   11   12   13   13
CONECT   12   25   26   27
CONECT   13   14
CONECT   14   28   29   30
END

HMDB0303911
     RDKit          3D
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0476    0.6812    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.1999    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.4930    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.5420   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.9707   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.7273   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.7481   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -1.5627    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -2.7027    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2659    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.7980   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.1843    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.5441   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    1.7571   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386    0.8188    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.5829    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.1211    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -0.7647   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -1.5620   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -2.7590   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -2.5668    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.6571    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -2.6889    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.0537    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    2.8742    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    2.2084    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.4229   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    2.4350   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.4272   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2658   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆O

Average Molecular Weight

188.27

Monoisotopic Molecular Weight

188.120115135

IUPAC Name

(3Z)-4-(2,3,5-trimethylphenyl)but-3-en-2-one

Traditional Name

(3Z)-4-(2,3,5-trimethylphenyl)but-3-en-2-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(C)=CC(C)=C1C)C(C)=O

InChI Identifier

InChI=1S/C13H16O/c1-9-7-10(2)12(4)13(8-9)6-5-11(3)14/h5-8H,1-4H3/b6-5-

InChI Key

UABKUEYIQHSUFJ-WAYWQWQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.35	ALOGPS
logP	4.01	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.73 m³·mol⁻¹	ChemAxon
Polarizability	22.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	139.628	32859911
AllCCS	[M+H-H2O]+	135.426	32859911
AllCCS	[M+Na]+	144.671	32859911
AllCCS	[M+NH4]+	143.542	32859911
AllCCS	[M-H]-	144.348	32859911
AllCCS	[M+Na-2H]-	145.004	32859911
AllCCS	[M+HCOO]-	145.815	32859911
DeepCCS	[M+H]+	152.516	30932474
DeepCCS	[M-H]-	150.121	30932474
DeepCCS	[M-2H]-	183.202	30932474
DeepCCS	[M+Na]+	158.429	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one,1TMS,isomer #1	C=C(/C=C\C1=CC(C)=CC(C)=C1C)O[Si](C)(C)C	1792.5	Semi standard non polar	33892256
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one,1TMS,isomer #1	C=C(/C=C\C1=CC(C)=CC(C)=C1C)O[Si](C)(C)C	1779.9	Standard non polar	33892256
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one,1TMS,isomer #1	C=C(/C=C\C1=CC(C)=CC(C)=C1C)O[Si](C)(C)C	1907.8	Standard polar	33892256
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one,1TBDMS,isomer #1	C=C(/C=C\C1=CC(C)=CC(C)=C1C)O[Si](C)(C)C(C)(C)C	2048.2	Semi standard non polar	33892256
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one,1TBDMS,isomer #1	C=C(/C=C\C1=CC(C)=CC(C)=C1C)O[Si](C)(C)C(C)(C)C	2001.0	Standard non polar	33892256
(3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one,1TBDMS,isomer #1	C=C(/C=C\C1=CC(C)=CC(C)=C1C)O[Si](C)(C)C(C)(C)C	2057.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 10V, Negative-QTOF	splash10-000i-0900000000-6f7529db623ed18d83b0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 20V, Negative-QTOF	splash10-000i-0900000000-3d5a592158277d86855c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 40V, Negative-QTOF	splash10-00xu-0900000000-25dd59403843ebb0f235	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 10V, Negative-QTOF	splash10-000i-0900000000-c8f1b2c0ddc49c70f96b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 20V, Negative-QTOF	splash10-000j-0900000000-f5fee372f25b153e3657	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 40V, Negative-QTOF	splash10-002f-0900000000-beb51f1d705667732737	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 10V, Positive-QTOF	splash10-0079-0900000000-a0b3e3c5a79adbf185e7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 20V, Positive-QTOF	splash10-00ei-0900000000-db1afd99de391714b1e0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 40V, Positive-QTOF	splash10-00lr-4900000000-669c30bba10352ff32db	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 10V, Positive-QTOF	splash10-001r-0900000000-733339a724cc18a323fc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 20V, Positive-QTOF	splash10-00li-2900000000-60e31c218266d63a0765	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one 40V, Positive-QTOF	splash10-002f-9600000000-11f648b23cc1d863334d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029769

KNApSAcK ID

Not Available

Chemspider ID

59696757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91748853

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one (HMDB0303911)

MOL for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

3D MOL for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

3D SDF for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

3D-SDF for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

PDB for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

3D PDB for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

SMILES for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

INCHI for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

Structure for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

3D Structure for HMDB0303911 ((3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra