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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-11-28 09:41:35 UTC

Update Date

2023-02-21 17:29:11 UTC

HMDB ID

HMDB0059677

Secondary Accession Numbers

HMDB59677

Metabolite Identification

Common Name

3-Buten-2-one 1-(2,3,6-trimethyl phenyl)

Description

3-Buten-2-one 1-(2,3,6-trimethyl phenyl) belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a benzene ring which bears a methane group.

Structure

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

HMDB0059677
     RDKit          3D
3-Buten-2-one 1-(2,3,6-trimethyl phenyl)
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3781   -0.4540    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -0.4964    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.1358    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.2235    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.1770   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.2280   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    1.5518   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.6031   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.9477    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.0018    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.3138    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -1.3361    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.6918   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.1141   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -0.7214    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.1474    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -0.8169   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.3767   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.2516   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    2.1954   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.3739   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.1639    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    2.9895    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    1.3209    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.8436   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8537    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -2.1038    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -2.7838   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -2.3671   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.3680    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 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
  2 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 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

  Mrv0541 11281209352D          

 14 14  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
    0.7145    1.2375    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
    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
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059677

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C(CC(=O)C=C)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h5-7H,1,8H2,2-4H3

> <INCHI_KEY>
KBGDCKHDBZJUKE-UHFFFAOYSA-N

> <FORMULA>
C13H16O

> <MOLECULAR_WEIGHT>
188.2655

> <EXACT_MASS>
188.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.820390347859146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3,6-trimethylphenyl)but-3-en-2-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.237176803

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.467791625247347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8545945580886976

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.688

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3,6-trimethylphenyl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059677
     RDKit          3D
3-Buten-2-one 1-(2,3,6-trimethyl phenyl)
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3781   -0.4540    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -0.4964    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.1358    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.2235    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.1770   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.2280   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    1.5518   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.6031   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.9477    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.0018    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.3138    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -1.3361    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.6918   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.1141   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -0.7214    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.1474    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -0.8169   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.3767   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.2516   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    2.1954   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.3739   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.1639    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    2.9895    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    1.3209    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.8436   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8537    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -2.1038    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -2.7838   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -2.3671   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.3680    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 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
  2 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 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                                 28-NOV-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-NOV-12         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0059697
HETATM    1  C1  UNL     1       4.582   0.186  -0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.566  -0.172   0.324  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.182  -0.088  -0.113  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.881   0.339  -1.248  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.096  -0.516   0.795  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.243  -0.367   0.199  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.665  -1.290  -0.748  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.171  -2.429  -1.190  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.922  -1.172  -1.328  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.754  -0.137  -0.963  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.312   0.765  -0.021  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.184   1.903   0.401  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.072   0.677   0.573  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.601   1.655   1.589  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.595   0.113  -0.071  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.409   0.568  -1.416  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.795  -0.552   1.325  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.179  -0.023   1.795  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.263  -1.591   1.008  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.673  -2.966  -0.358  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.478  -3.212  -1.659  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.853  -2.096  -1.987  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.263  -1.895  -2.076  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.729  -0.060  -1.425  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.626   1.725   1.408  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.047   1.963  -0.326  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.662   2.867   0.311  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.512   2.257   1.879  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.290   1.168   2.542  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.116   2.381   1.201  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4    5
CONECT    5    6   18   19
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   20   21   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   13   13
CONECT   12   25   26   27
CONECT   13   14
CONECT   14   28   29   30
END

HMDB0059677
     RDKit          3D
3-Buten-2-one 1-(2,3,6-trimethyl phenyl)
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3781   -0.4540    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -0.4964    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.1358    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.2235    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.1770   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.2280   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    1.5518   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.6031   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.9477    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.0018    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.3138    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -1.3361    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.6918   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.1141   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -0.7214    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.1474    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -0.8169   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.3767   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.2516   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    2.1954   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.3739   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.1639    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    2.9895    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    1.3209    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.8436   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8537    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -2.1038    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -2.7838   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -2.3671   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.3680    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 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
  2 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 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

188.2655

Monoisotopic Molecular Weight

188.120115134

IUPAC Name

1-(2,3,6-trimethylphenyl)but-3-en-2-one

Traditional Name

1-(2,3,6-trimethylphenyl)but-3-en-2-one

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(CC(=O)C=C)=C(C)C=C1

InChI Identifier

InChI=1S/C13H16O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h5-7H,1,8H2,2-4H3

InChI Key

KBGDCKHDBZJUKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
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

Urine (PMID: 24023812)

Cellular substructure

Membrane (HMDB: HMDB0059677)

Source

Exogenous

Exogenous (HMDB: HMDB0059677)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.012 g/L	ALOGPS
logP	3.19	ALOGPS
logP	4.24	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.47	ChemAxon
pKa (Strongest Basic)	-4.9	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	3	ChemAxon
Refractivity	60.69 m³·mol⁻¹	ChemAxon
Polarizability	21.82 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
DarkChem	[M+H]+	144.137	31661259
DarkChem	[M-H]-	142.878	31661259
DeepCCS	[M+H]+	150.159	30932474
DeepCCS	[M-H]-	147.801	30932474
DeepCCS	[M-2H]-	181.543	30932474
DeepCCS	[M+Na]+	156.353	30932474
AllCCS	[M+H]+	139.6	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	143.6	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.0	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Buten-2-one 1-(2,3,6-trimethyl phenyl)	CC1=C(C)C(CC(=O)C=C)=C(C)C=C1	2151.7	Standard polar	33892256
3-Buten-2-one 1-(2,3,6-trimethyl phenyl)	CC1=C(C)C(CC(=O)C=C)=C(C)C=C1	1464.2	Standard non polar	33892256
3-Buten-2-one 1-(2,3,6-trimethyl phenyl)	CC1=C(C)C(CC(=O)C=C)=C(C)C=C1	1564.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Buten-2-one 1-(2,3,6-trimethyl phenyl),1TMS,isomer #1	C=CC(=CC1=C(C)C=CC(C)=C1C)O[Si](C)(C)C	1760.6	Semi standard non polar	33892256
3-Buten-2-one 1-(2,3,6-trimethyl phenyl),1TMS,isomer #1	C=CC(=CC1=C(C)C=CC(C)=C1C)O[Si](C)(C)C	1682.2	Standard non polar	33892256
3-Buten-2-one 1-(2,3,6-trimethyl phenyl),1TMS,isomer #1	C=CC(=CC1=C(C)C=CC(C)=C1C)O[Si](C)(C)C	1831.5	Standard polar	33892256
3-Buten-2-one 1-(2,3,6-trimethyl phenyl),1TBDMS,isomer #1	C=CC(=CC1=C(C)C=CC(C)=C1C)O[Si](C)(C)C(C)(C)C	2007.9	Semi standard non polar	33892256
3-Buten-2-one 1-(2,3,6-trimethyl phenyl),1TBDMS,isomer #1	C=CC(=CC1=C(C)C=CC(C)=C1C)O[Si](C)(C)C(C)(C)C	1896.9	Standard non polar	33892256
3-Buten-2-one 1-(2,3,6-trimethyl phenyl),1TBDMS,isomer #1	C=CC(=CC1=C(C)C=CC(C)=C1C)O[Si](C)(C)C(C)(C)C	1990.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) GC-MS (Non-derivatized) - 70eV, Positive	splash10-057i-8900000000-f330af224607957edc91	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 10V, Positive-QTOF	splash10-000i-0900000000-9208a88da2cd6d003c06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 20V, Positive-QTOF	splash10-053i-3900000000-3a33a11df62d6526c8fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 40V, Positive-QTOF	splash10-0a59-8900000000-0a1768325071fc5fa8c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 10V, Negative-QTOF	splash10-000i-0900000000-593b895bae316cc49bd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 20V, Negative-QTOF	splash10-000i-3900000000-4b3fa4653693febf69d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 40V, Negative-QTOF	splash10-014i-8900000000-1cbe34407c8494cbce0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 10V, Positive-QTOF	splash10-00m0-0900000000-9b33d193fd17acc86b10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 20V, Positive-QTOF	splash10-0159-3900000000-724be5e3a917097a500c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 40V, Positive-QTOF	splash10-004i-7900000000-18d5b928b94dcf0736eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 10V, Negative-QTOF	splash10-014r-0900000000-1172a4148d13c6722a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 20V, Negative-QTOF	splash10-014i-4900000000-7b3cc13712a75719237b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) 40V, Negative-QTOF	splash10-017i-1900000000-3867239338d0b6c323f0	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

41183

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 3-Buten-2-one 1-(2,3,6-trimethyl phenyl) (HMDB0059677)

MOL for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

3D MOL for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

3D SDF for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

3D-SDF for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

PDB for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

3D PDB for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

SMILES for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

INCHI for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

Structure for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

3D Structure for HMDB0059677 (3-Buten-2-one 1-(2,3,6-trimethyl phenyl))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra