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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:59:00 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041314

Secondary Accession Numbers

HMDB41314

Metabolite Identification

Common Name

4-tert-Butylphenyl salicylate

Description

4-tert-Butylphenyl salicylate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on 4-tert-Butylphenyl salicylate.

Structure

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

HMDB0041314
     RDKit          3D
4-tert-Butylphenyl salicylate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.2059   -1.3343    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    0.1565    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.8984    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.5576   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.3694    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.0449    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    1.1868    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    0.6631    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.7629   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -0.4775   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -1.4844   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -0.5179   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -1.7706   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.9354   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159   -0.7843   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.4548   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.5882   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.8686   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.0165   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.1586   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -1.8685   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -1.5140    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -1.6326    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    1.9982    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.5449    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    0.7293    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.2087   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    1.5133   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.7884   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    1.4621    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    1.7286    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -2.6645   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -2.9135   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   -0.9332   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    1.3409   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605    2.7040   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.4397   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.7067   -1.5721 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END


  Mrv1652305261923592D          

 20 21  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041314

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3

> <INCHI_KEY>
DBOSBRHMHBENLP-UHFFFAOYSA-N

> <FORMULA>
C17H18O3

> <MOLECULAR_WEIGHT>
270.323

> <EXACT_MASS>
270.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.041429363330117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butylphenyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.526172177666668

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668330119635117

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2912543960348595

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
78.5077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylphenyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041314
     RDKit          3D
4-tert-Butylphenyl salicylate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.2059   -1.3343    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    0.1565    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.8984    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.5576   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.3694    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.0449    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    1.1868    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    0.6631    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.7629   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -0.4775   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -1.4844   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -0.5179   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -1.7706   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.9354   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159   -0.7843   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.4548   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.5882   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.8686   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.0165   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.1586   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -1.8685   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -1.5140    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -1.6326    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    1.9982    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.5449    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    0.7293    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.2087   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    1.5133   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.7884   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    1.4621    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    1.7286    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -2.6645   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -2.9135   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   -0.9332   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    1.3409   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605    2.7040   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.4397   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.7067   -1.5721 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   14                                                       
CONECT    7    5   15                                                       
CONECT    8   10   12                                                       
CONECT    9   11   12                                                       
CONECT   10    8   13                                                       
CONECT   11    9   13                                                       
CONECT   12    8    9   17                                                  
CONECT   13   10   11   20                                                  
CONECT   14    6   15   16                                                  
CONECT   15    7   14   18                                                  
CONECT   16   14   19   20                                                  
CONECT   17    1    2    3   12                                             
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0041314
HETATM    1  C1  UNL     1      -4.206  -1.334   0.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.922   0.157   0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.696   0.898   1.292  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.417   0.558  -1.116  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.461   0.369   0.294  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.787   1.045   1.274  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.382   1.187   1.184  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.292   0.663   0.142  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.671   0.763  -0.005  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.343  -0.478  -0.110  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.614  -1.484  -0.047  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.768  -0.518  -0.282  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.368  -1.771  -0.397  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.720  -1.935  -0.574  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.516  -0.784  -0.638  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.955   0.455  -0.527  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.578   0.588  -0.349  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.002   1.869  -0.236  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.365  -0.017  -0.854  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.726  -0.159  -0.772  1.00  0.00           C  
HETATM   21  H1  UNL     1      -3.598  -1.869  -0.293  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.279  -1.514   0.280  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.855  -1.633   1.467  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.692   1.998   1.044  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.752   0.545   1.214  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.395   0.729   2.321  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.111  -0.209  -1.474  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.011   1.513  -1.009  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.599   0.788  -1.801  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.325   1.462   2.112  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.108   1.729   1.981  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.747  -2.664  -0.345  1.00  0.00           H  
HETATM   33  H13 UNL     1       6.212  -2.913  -0.679  1.00  0.00           H  
HETATM   34  H14 UNL     1       7.577  -0.933  -0.775  1.00  0.00           H  
HETATM   35  H15 UNL     1       6.556   1.341  -0.570  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.561   2.704  -0.272  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.207  -0.440  -1.693  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.217  -0.707  -1.572  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    5
CONECT    3   24   25   26
CONECT    4   27   28   29
CONECT    5    6    6   20
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   19
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18
CONECT   18   36
CONECT   19   20   20   37
CONECT   20   38
END

HMDB0041314
     RDKit          3D
4-tert-Butylphenyl salicylate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.2059   -1.3343    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    0.1565    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.8984    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.5576   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.3694    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.0449    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    1.1868    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    0.6631    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.7629   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -0.4775   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -1.4844   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -0.5179   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -1.7706   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.9354   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159   -0.7843   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.4548   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.5882   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.8686   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.0165   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.1586   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -1.8685   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791   -1.5140    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -1.6326    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    1.9982    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.5449    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    0.7293    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.2087   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    1.5133   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.7884   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    1.4621    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    1.7286    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -2.6645   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -2.9135   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   -0.9332   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    1.3409   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605    2.7040   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.4397   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.7067   -1.5721 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Tert-butylphenyl salicylic acid	Generator
Benzoic acid, 2-hydroxy-, 4-(1,1-dimethylethyl)phenyl ester	HMDB
P-Terc.butylfenylester kyseliny salicylove	HMDB
P-Tert-butylphenyl salicylate	HMDB
P-Tert-butylphenylsalicylate	HMDB
Salicyclic acid P-tert-butylphenyl ester	HMDB
Salicylic acid P-tert-butylphenyl ester	HMDB
Salicylic acid, P-tert-butylphenyl ester	HMDB
Seesorb 202	HMDB
Sumisorb 90	HMDB
UV absorber NL 3	HMDB
UV absorber nl/3	HMDB
Viosorb 90	HMDB
4-Tert-butylphenyl 2-hydroxybenzoic acid	Generator
4-TBPS Compound	MeSH
4-Tert-butylphenyl salicylate	MeSH

Chemical Formula

C₁₇H₁₈O₃

Average Molecular Weight

270.323

Monoisotopic Molecular Weight

270.125594442

IUPAC Name

4-tert-butylphenyl 2-hydroxybenzoate

Traditional Name

4-tert-butylphenyl 2-hydroxybenzoate

CAS Registry Number

87-18-3

SMILES

CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1

InChI Identifier

InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3

InChI Key

DBOSBRHMHBENLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
Benzoate ester
Salicylic acid or derivatives
Phenol ester
Benzoic acid or derivatives
Phenylpropane
Phenoxy compound
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041314)

Cellular substructure

Membrane (HMDB: HMDB0041314)

Source

Exogenous

Food

Food (HMDB: HMDB0041314)

Endogenous

Plant

Plant (HMDB: HMDB0041314)

Not Available

Nutrient (HMDB: HMDB0041314)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 - 66 °C	Not Available
Boiling Point	367.00 to 368.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.88 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.708 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.97	ALOGPS
logP	5.53	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.51 m³·mol⁻¹	ChemAxon
Polarizability	30.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.773	31661259
DarkChem	[M-H]-	166.921	31661259
DeepCCS	[M+H]+	171.628	30932474
DeepCCS	[M-H]-	169.27	30932474
DeepCCS	[M-2H]-	202.156	30932474
DeepCCS	[M+Na]+	177.721	30932474
AllCCS	[M+H]+	162.4	32859911
AllCCS	[M+H-H2O]+	158.7	32859911
AllCCS	[M+NH4]+	165.7	32859911
AllCCS	[M+Na]+	166.7	32859911
AllCCS	[M-H]-	168.1	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	167.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-tert-Butylphenyl salicylate	CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1	2708.5	Standard polar	33892256
4-tert-Butylphenyl salicylate	CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1	2069.5	Standard non polar	33892256
4-tert-Butylphenyl salicylate	CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1	2102.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-tert-Butylphenyl salicylate,1TMS,isomer #1	CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O[Si](C)(C)C)C=C1	2224.9	Semi standard non polar	33892256
4-tert-Butylphenyl salicylate,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C=C1	2460.9	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 - 4-tert-Butylphenyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-279b8df617b2160010b5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-tert-Butylphenyl salicylate GC-MS (1 TMS) - 70eV, Positive	splash10-0006-1900000000-d002831ac693464c142c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-tert-Butylphenyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-tert-Butylphenyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-3910000000-65bc896fe02110b9a6e0	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Positive-QTOF	splash10-00di-1390000000-b099a326e58030571c6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Positive-QTOF	splash10-00di-2950000000-5f443c25384ff3dcb234	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Positive-QTOF	splash10-0uk9-9600000000-dcf385b2046b0766184f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Negative-QTOF	splash10-014i-0190000000-773cd020857c0050c267	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Negative-QTOF	splash10-014i-0490000000-12581fb13b9890b7020c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Negative-QTOF	splash10-00l5-4900000000-534827d71476c4371c63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Negative-QTOF	splash10-0002-1900000000-c5b0f2971725dd6bf1e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Negative-QTOF	splash10-0002-1900000000-5f997da40d582923393b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Negative-QTOF	splash10-001i-2900000000-b17f193c90c2e4c45805	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 10V, Positive-QTOF	splash10-00di-0490000000-23ac4abe1d98bb582148	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 20V, Positive-QTOF	splash10-00dl-7910000000-65e2978fc987c815f217	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-tert-Butylphenyl salicylate 40V, Positive-QTOF	splash10-00rl-9500000000-76ff879c08d0b48b8f39	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

FDB021233

KNApSAcK ID

Not Available

Chemspider ID

59965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66597

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1465571

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 4-tert-Butylphenyl salicylate (HMDB0041314)

MOL for HMDB0041314 (4-tert-Butylphenyl salicylate)

3D MOL for HMDB0041314 (4-tert-Butylphenyl salicylate)

3D SDF for HMDB0041314 (4-tert-Butylphenyl salicylate)

3D-SDF for HMDB0041314 (4-tert-Butylphenyl salicylate)

PDB for HMDB0041314 (4-tert-Butylphenyl salicylate)

3D PDB for HMDB0041314 (4-tert-Butylphenyl salicylate)

SMILES for HMDB0041314 (4-tert-Butylphenyl salicylate)

INCHI for HMDB0041314 (4-tert-Butylphenyl salicylate)

Structure for HMDB0041314 (4-tert-Butylphenyl salicylate)

3D Structure for HMDB0041314 (4-tert-Butylphenyl salicylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra