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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:05:31 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036025

Secondary Accession Numbers

HMDB36025

Metabolite Identification

Common Name

2,4,6-Trimethyl-4-phenyl-1,3-dioxane

Description

2,4,6-Trimethyl-4-phenyl-1,3-dioxane belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. 2,4,6-Trimethyl-4-phenyl-1,3-dioxane is a citrus, fresh, and gardenia tasting compound. Based on a literature review a significant number of articles have been published on 2,4,6-Trimethyl-4-phenyl-1,3-dioxane.

Structure

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

HMDB0036025
     RDKit          3D
2,4,6-Trimethyl-4-phenyl-1,3-dioxane
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.5666   -2.0835   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -0.9263    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.0701    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.0913    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.2610   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -0.0164    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.0470    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.9413    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.2507    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.3196    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.2068    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.2360    0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.2985    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    2.6595   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    0.3148   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -2.8694    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.7281   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -2.5642   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -1.0285    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -2.0585    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.0158    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.4606   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.2907   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.1098   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.9971    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.7918    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561   -0.3076    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -2.2471    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -2.0762   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.2100    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    3.2632   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    2.5486   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    3.1689    0.5764 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END


  Mrv0541 05061308512D          

 15 16  0  0  0  0            999 V2000
    0.5303    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    2.9637    0.0000 O   0  0  0  0  0  0  0  0  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
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036025

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(C)(OC(C)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3

> <INCHI_KEY>
IEZPIUQRQRWIFE-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.748243796267943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethyl-4-phenyl-1,3-dioxane

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.787034428666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.060634754946735

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethyl-4-phenyl-1,3-dioxane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036025
     RDKit          3D
2,4,6-Trimethyl-4-phenyl-1,3-dioxane
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.5666   -2.0835   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -0.9263    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.0701    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.0913    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.2610   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -0.0164    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.0470    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.9413    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.2507    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.3196    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.2068    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.2360    0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.2985    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    2.6595   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    0.3148   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -2.8694    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.7281   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -2.5642   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -1.0285    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -2.0585    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.0158    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.4606   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.2907   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.1098   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.9971    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.7918    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561   -0.3076    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -2.2471    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -2.0762   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.2100    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    3.2632   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    2.5486   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    3.1689    0.5764 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.990   4.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.097   8.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.550   3.818   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.033  -0.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.700   0.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.367   0.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.700   1.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.367   1.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.517   3.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.527   4.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.570   6.712   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.033   2.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.033   4.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.053   6.445   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.560   5.532   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    1    9   14                                                  
CONECT   11    2   14   15                                                  
CONECT   12    7    8   13                                                  
CONECT   13    3    9   12   15                                             
CONECT   14   10   11                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0036025
HETATM    1  C1  UNL     1      -2.567  -2.084  -0.556  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.208  -0.926   0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.747  -1.070   0.774  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.021   0.091   0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.148   0.261  -1.268  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.470  -0.016   0.486  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.230   1.047   0.935  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.589   0.941   1.137  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.267  -0.251   0.900  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.535  -1.320   0.452  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.151  -1.207   0.247  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.507   1.236   0.835  1.00  0.00           O  
HETATM   13  C12 UNL     1      -1.872   1.298   0.590  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.239   2.660  -0.002  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.360   0.315  -0.232  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.069  -2.869   0.026  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.167  -1.728  -1.410  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.655  -2.564  -0.978  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.838  -1.029   1.265  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.382  -2.058   0.481  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.675  -1.016   1.889  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.802  -0.461  -1.738  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.454   1.291  -1.537  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.868   0.110  -1.769  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.696   1.997   1.111  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.191   1.792   1.505  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.356  -0.308   1.071  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.048  -2.247   0.273  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.626  -2.076  -0.120  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.390   1.210   1.566  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.321   3.263  -0.078  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.612   2.549  -1.046  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.035   3.169   0.576  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   15   19
CONECT    3    4   20   21
CONECT    4    5    6   12
CONECT    5   22   23   24
CONECT    6    7    7   11
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   29
CONECT   12   13
CONECT   13   14   15   30
CONECT   14   31   32   33
END

HMDB0036025
     RDKit          3D
2,4,6-Trimethyl-4-phenyl-1,3-dioxane
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.5666   -2.0835   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -0.9263    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.0701    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.0913    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.2610   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -0.0164    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.0470    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.9413    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.2507    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.3196    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.2068    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.2360    0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.2985    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    2.6595   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    0.3148   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -2.8694    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.7281   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -2.5642   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -1.0285    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -2.0585    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.0158    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.4606   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.2907   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.1098   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.9971    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.7918    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561   -0.3076    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -2.2471    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -2.0762   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.2100    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    3.2632   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    2.5486   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    3.1689    0.5764 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Floralate	HMDB
Vertacetal	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2,4,6-trimethyl-4-phenyl-1,3-dioxane

Traditional Name

2,4,6-trimethyl-4-phenyl-1,3-dioxane

CAS Registry Number

5182-36-5

SMILES

CC1CC(C)(OC(C)O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3

InChI Key

IEZPIUQRQRWIFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,3-dioxanes

Direct Parent

1,3-dioxanes

Alternative Parents

Substituents

Benzenoid
Monocyclic benzene moiety
Meta-dioxane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036025)
Cell membrane (HMDB: HMDB0036025)

Source

Exogenous

Exogenous (HMDB: HMDB0036025)

Food

Food (HMDB: HMDB0036025)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036025)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	278.00 to 279.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	90.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.920 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	3.19	ALOGPS
logP	2.79	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.94 m³·mol⁻¹	ChemAxon
Polarizability	23.75 Å³	ChemAxon
Number of Rings	2	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]+	147.707	31661259
DarkChem	[M-H]-	146.522	31661259
DeepCCS	[M+H]+	149.733	30932474
DeepCCS	[M-H]-	147.375	30932474
DeepCCS	[M-2H]-	181.0	30932474
DeepCCS	[M+Na]+	155.881	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	152.1	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.77 minutes	32390414
Predicted by Siyang on May 30, 2022	18.7156 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2580.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	661.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	398.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	319.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	780.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	860.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1607.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	582.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1602.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	515.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	485.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	467.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	559.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trimethyl-4-phenyl-1,3-dioxane	CC1CC(C)(OC(C)O1)C1=CC=CC=C1	1791.9	Standard polar	33892256
2,4,6-Trimethyl-4-phenyl-1,3-dioxane	CC1CC(C)(OC(C)O1)C1=CC=CC=C1	1386.1	Standard non polar	33892256
2,4,6-Trimethyl-4-phenyl-1,3-dioxane	CC1CC(C)(OC(C)O1)C1=CC=CC=C1	1406.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i04-1900000000-0d538799d56a9525803d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 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 - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 10V, Positive-QTOF	splash10-0a4i-1970000000-d5dec8c812c4fec52d03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 20V, Positive-QTOF	splash10-01ow-1900000000-935217a2ecd9b9bc0cc5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 40V, Positive-QTOF	splash10-0udi-5900000000-ae5b769b6aaaa32be922	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 10V, Negative-QTOF	splash10-0a4i-2290000000-3466e457b5a45de22c98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 20V, Negative-QTOF	splash10-0bt9-9530000000-4405d0fdbe906728db1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 40V, Negative-QTOF	splash10-00mo-9800000000-7ea9dcf0d0c8681994f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 10V, Negative-QTOF	splash10-0a4i-3390000000-ab2bed6819d93f9a054f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 20V, Negative-QTOF	splash10-0a4l-9610000000-5e5b4c273705633988e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 40V, Negative-QTOF	splash10-004l-9400000000-fe6e33c4ecf694713a04	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 10V, Positive-QTOF	splash10-0a4i-0950000000-5c8a0083ca507090c888	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 20V, Positive-QTOF	splash10-0ar0-3900000000-9bb51e111a494fd40232	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-4-phenyl-1,3-dioxane 40V, Positive-QTOF	splash10-056u-6900000000-78504cdd81613a5beac8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB014843

KNApSAcK ID

Not Available

Chemspider ID

96644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107381

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026651

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4,6-Trimethyl-4-phenyl-1,3-dioxane (HMDB0036025)

MOL for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

3D MOL for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

3D SDF for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

3D-SDF for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

PDB for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

3D PDB for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

SMILES for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

INCHI for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

Structure for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

3D Structure for HMDB0036025 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra