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Showing metabocard for 1,3-Di-tert-butylbenzene (HMDB0061923)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-10-09 19:53:17 UTC
Update Date2019-07-23 07:17:27 UTC
HMDB IDHMDB0061923
Secondary Accession Numbers
  • HMDB61923
Metabolite Identification
Common Name1,3-Di-tert-butylbenzene
Description1,3-Di-tert-butylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1,3-Di-tert-butylbenzene is possibly neutral. 1,3-Di-tert-butylbenzene, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1563866247
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061923 (1,3-Di-tert-butylbenzene)


  Mrv0541 10091415532D          

 14 14  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.0625    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
   -1.1269    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.1269    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
    0.7144   -0.4125    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
    0.7144    1.2375    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
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061923 (1,3-Di-tert-butylbenzene)

HMDB0061923
     RDKit          3D
1,3-Di-tert-butylbenzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1927    0.7836   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.3050   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.8302    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.4940   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.2483    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    1.0996    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.6315    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.3211    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.4578    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.0610    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -0.6850   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -0.9614    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    1.1785   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.0550   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    1.3044   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.3246   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.5394   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.4830    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.4992    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.0103    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.2249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -2.1458   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1014   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.3812    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.3065    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.7427    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -1.4984   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -1.2045   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.0077   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6263    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.0121    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.8982    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.5097   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.7948    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    2.0661    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.7240   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END
Download

3D SDF for HMDB0061923 (1,3-Di-tert-butylbenzene)


  Mrv0541 10091415532D          

 14 14  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.0625    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
   -1.1269    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.1269    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
    0.7144   -0.4125    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
    0.7144    1.2375    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
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061923

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3

> <INCHI_KEY>
ILNDSSCEZZFNGE-UHFFFAOYSA-N

> <FORMULA>
C14H22

> <MOLECULAR_WEIGHT>
190.3245

> <EXACT_MASS>
190.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.47027863492952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-di-tert-butylbenzene

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.063358357333334

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
63.38980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-di-tert-butylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061923 (1,3-Di-tert-butylbenzene)

HMDB0061923
     RDKit          3D
1,3-Di-tert-butylbenzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1927    0.7836   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.3050   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.8302    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.4940   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.2483    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    1.0996    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.6315    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.3211    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.4578    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.0610    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -0.6850   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -0.9614    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    1.1785   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.0550   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    1.3044   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.3246   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.5394   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.4830    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.4992    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.0103    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.2249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -2.1458   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1014   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.3812    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.3065    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.7427    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -1.4984   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -1.2045   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.0077   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6263    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.0121    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.8982    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.5097   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.7948    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    2.0661    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.7240   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END
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PDB for HMDB0061923 (1,3-Di-tert-butylbenzene)

HEADER    PROTEIN                                 09-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-14         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   14                                                            
CONECT    6   14                                                            
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10   11   12                                                       
CONECT   11    8   10   13                                                  
CONECT   12    9   10   14                                                  
CONECT   13    1    2    3   11                                             
CONECT   14    4    5    6   12                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0061923 (1,3-Di-tert-butylbenzene)

COMPND    HMDB0061923
HETATM    1  C1  UNL     1       3.193   0.784  -1.123  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.475  -0.305  -0.362  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.338  -0.830   0.783  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.216  -1.494  -1.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.240   0.248   0.229  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.341   1.100   1.305  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.254   1.632   1.960  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.019   1.321   1.547  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.147   0.458   0.449  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.508   0.061   0.041  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.594  -0.685  -1.268  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.932  -0.961   1.138  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.504   1.178  -0.004  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.033  -0.055  -0.178  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.935   1.304  -0.505  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.731   0.325  -1.992  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.514   1.539  -1.569  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.137  -1.483   0.345  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.670  -1.499   1.388  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.753  -0.010   1.383  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.113  -1.225  -2.330  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.135  -2.146  -1.191  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.383  -2.101  -0.887  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.335   1.381   1.690  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.358   2.306   2.815  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.890   1.743   2.062  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.872  -1.498  -1.351  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.603  -1.205  -1.265  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.626   0.008  -2.124  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.455  -0.626   2.099  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.008  -1.012   1.244  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.452  -1.898   0.859  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.689   1.510  -1.053  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.470   0.795   0.439  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.217   2.066   0.560  1.00  0.00           H  
HETATM   36  H22 UNL     1      -0.098  -0.724  -1.023  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    5
CONECT    3   18   19   20
CONECT    4   21   22   23
CONECT    5    6    6   14
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   26
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   11   27   28   29
CONECT   12   30   31   32
CONECT   13   33   34   35
CONECT   14   36
END
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SMILES for HMDB0061923 (1,3-Di-tert-butylbenzene)

CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
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INCHI for HMDB0061923 (1,3-Di-tert-butylbenzene)

InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H22
Average Molecular Weight190.3245
Monoisotopic Molecular Weight190.172150704
IUPAC Name1,3-di-tert-butylbenzene
Traditional Name1,3-di-tert-butylbenzene
CAS Registry NumberNot Available
SMILES
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
InChI Identifier
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
InChI KeyILNDSSCEZZFNGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility0.00077 g/LALOGPS
logP5.58ALOGPS
logP5.06ChemAxon
logS-5.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.39 m³·mol⁻¹ChemAxon
Polarizability24.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.34631661259
DarkChem[M-H]-144.57531661259
DeepCCS[M+H]+154.46530932474
DeepCCS[M-H]-152.0730932474
DeepCCS[M-2H]-185.17330932474
DeepCCS[M+Na]+160.51630932474
AllCCS[M+H]+137.532859911
AllCCS[M+H-H2O]+133.532859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-147.032859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-148.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.7.19 minutes32390414
Predicted by Siyang on May 30, 202222.6304 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.25 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2961.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid838.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid298.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid527.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid974.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1032.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1727.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid806.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1776.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid615.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid514.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate630.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA564.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-Di-tert-butylbenzeneCC(C)(C)C1=CC(=CC=C1)C(C)(C)C1485.6Standard polar33892256
1,3-Di-tert-butylbenzeneCC(C)(C)C1=CC(=CC=C1)C(C)(C)C1271.6Standard non polar33892256
1,3-Di-tert-butylbenzeneCC(C)(C)C1=CC(=CC=C1)C(C)(C)C1208.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3-Di-tert-butylbenzene EI-B (Non-derivatized)splash10-004i-4900000000-8003861a59b25e32ed802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Di-tert-butylbenzene EI-B (Non-derivatized)splash10-004i-4900000000-8003861a59b25e32ed802018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Di-tert-butylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-057l-2900000000-dbe7bb10b7853d1ac4fc2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Di-tert-butylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Positive-QTOFsplash10-0006-0900000000-3628a8636fb93fbd5bb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Positive-QTOFsplash10-0006-0900000000-849db4c47a371c679dba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Positive-QTOFsplash10-054o-2900000000-72fd3f158dc1bd7383fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Negative-QTOFsplash10-000i-0900000000-3d9e1a6c7fc213b28e892016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Negative-QTOFsplash10-000i-0900000000-70c2bd0fa5624169bd122016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Negative-QTOFsplash10-000i-0900000000-877f1ed77cf50fcbd3842016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Negative-QTOFsplash10-000i-0900000000-bbd216d2830d6bc964d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Negative-QTOFsplash10-000i-0900000000-bbd216d2830d6bc964d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Negative-QTOFsplash10-052r-0900000000-e436c217fd4bce142e912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Positive-QTOFsplash10-0006-1900000000-27cbd49c628e8dfab4182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Positive-QTOFsplash10-0a4r-2900000000-a41e847bb2bc7d1b0db72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Positive-QTOFsplash10-0zfr-9300000000-851d995842618b8a67cc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-318893.959 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-367862.957 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136810
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 References
  1. Gerig JT: Solute-solvent interactions probed by intermolecular NOEs. J Org Chem. 2003 Jun 27;68(13):5244-8. [PubMed:12816484 ]
  2. Benniston AC, Harriman A, Howell SL, Sams CA, Zhi YG: Intramolecular excimer formation and delayed fluorescence in sterically constrained pyrene dimers. Chemistry. 2007;13(16):4665-74. [PubMed:17285654 ]
  3. Sang MK, Kim JD, Kim BS, Kim KD: Root treatment with rhizobacteria antagonistic to Phytophthora blight affects anthracnose occurrence, ripening, and yield of pepper fruit in the plastic house and field. Phytopathology. 2011 Jun;101(6):666-78. doi: 10.1094/PHYTO-08-10-0224. [PubMed:21405997 ]
  4. de Oliveira CP, Rodriguez-Lafuente A, Soares Nde F, Nerin C: Multiple headspace-solid-phase microextraction as a powerful tool for the quantitative determination of volatile radiolysis products in a multilayer food packaging material sterilized with gamma-radiation. J Chromatogr A. 2012 Jun 29;1244:61-8. doi: 10.1016/j.chroma.2012.05.013. Epub 2012 May 9. [PubMed:22609166 ]