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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:43:16 UTC

Update Date

2022-03-07 02:56:29 UTC

HMDB ID

HMDB0040179

Secondary Accession Numbers

HMDB40179

Metabolite Identification

Common Name

2,6-Di-tert-butyl-4-ethylphenol

Description

2,6-Di-tert-butyl-4-ethylphenol, also known as nocrac m 17 or 4-ethyl-2,6-di-tert-butylphenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2,6-Di-tert-butyl-4-ethylphenol has been detected, but not quantified, in fruits and tea. This could make 2,6-di-tert-butyl-4-ethylphenol a potential biomarker for the consumption of these foods. 2,6-Di-tert-butyl-4-ethylphenol is a potentially toxic compound.

Structure

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

HMDB0040179
     RDKit          3D
2,6-Di-tert-butyl-4-ethylphenol
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.9485    3.9816   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    3.2692    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.8448    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    1.4502    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.1081    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -0.2841   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.9060   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.2583    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    0.9294    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.7958    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -2.1200   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.4336    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -1.3900    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.1302   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -2.4303    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.6662    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.8987    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    3.3981   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    4.0381   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    5.0202   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    3.7184    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    3.2972    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    2.2116    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.8849   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -0.9602   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.2441   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -1.5013    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.1840    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -0.8266    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    1.6636   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    0.5989   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.3836    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.5583   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.4177   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.7903   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -2.7987   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.9166    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.8532    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -3.1932    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0624   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -0.1883    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.3991    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    1.2568    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
M  END


  Mrv1652305261923562D          

 17 17  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    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
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.1434   -0.4125    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040179

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

> <INCHI_KEY>
BVUXDWXKPROUDO-UHFFFAOYSA-N

> <FORMULA>
C16H26O

> <MOLECULAR_WEIGHT>
234.377

> <EXACT_MASS>
234.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.28282369232233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-ethylphenol

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.717783090000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565063141455704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.56283163764022

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
75.01289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butyl-4-ethylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040179
     RDKit          3D
2,6-Di-tert-butyl-4-ethylphenol
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.9485    3.9816   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    3.2692    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.8448    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    1.4502    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.1081    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -0.2841   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.9060   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.2583    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    0.9294    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.7958    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -2.1200   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.4336    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -1.3900    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.1302   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -2.4303    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.6662    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.8987    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    3.3981   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    4.0381   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    5.0202   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    3.7184    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    3.2972    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    2.2116    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.8849   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -0.9602   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.2441   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -1.5013    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.1840    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -0.8266    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    1.6636   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    0.5989   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.3836    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.5583   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.4177   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.7903   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -2.7987   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.9166    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.8532    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -3.1932    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0624   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -0.1883    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.3991    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    1.2568    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.771   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -1.540   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      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   16                                                            
CONECT    7   16                                                            
CONECT    8    1   11                                                       
CONECT    9   11   12                                                       
CONECT   10   11   13                                                       
CONECT   11    8    9   10                                                  
CONECT   12    9   14   15                                                  
CONECT   13   10   14   16                                                  
CONECT   14   12   13   17                                                  
CONECT   15    2    3    4   12                                             
CONECT   16    5    6    7   13                                             
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0040179
HETATM    1  C1  UNL     1       0.948   3.982  -0.671  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.766   3.269   0.650  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.413   1.845   0.423  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.898   1.450   0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.215   0.108   0.096  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.659  -0.284  -0.027  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.898  -0.906  -1.381  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.042  -1.258   1.073  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.522   0.929   0.131  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.183  -0.796   0.004  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.458  -2.120  -0.204  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.144  -0.434   0.113  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.234  -1.390   0.016  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.292  -2.130  -1.300  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.208  -2.430   1.134  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.556  -0.666   0.160  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.409   0.899   0.323  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.441   3.398  -1.484  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.036   4.038  -0.948  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.587   5.020  -0.608  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.104   3.718   1.211  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.683   3.297   1.251  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.676   2.212   0.391  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.416  -1.885  -1.307  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.956  -0.960  -1.978  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.566  -0.244  -1.951  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.141  -1.501   1.699  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.514  -2.184   0.662  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.790  -0.827   1.768  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.314   1.664  -0.693  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.581   0.599  -0.059  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.454   1.384   1.133  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.347  -2.558  -0.304  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.473  -1.418  -2.117  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.419  -2.790  -1.461  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.180  -2.799  -1.246  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.571  -1.917   2.051  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.212  -2.853   1.285  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.965  -3.193   0.878  1.00  0.00           H  
HETATM   40  H23 UNL     1       3.683   0.062  -0.667  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.666  -0.188   1.169  1.00  0.00           H  
HETATM   42  H25 UNL     1       4.404  -1.399   0.054  1.00  0.00           H  
HETATM   43  H26 UNL     1       2.446   1.257   0.420  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    4   17
CONECT    4    5   23
CONECT    5    6   10   10
CONECT    6    7    8    9
CONECT    7   24   25   26
CONECT    8   27   28   29
CONECT    9   30   31   32
CONECT   10   11   12
CONECT   11   33
CONECT   12   13   17   17
CONECT   13   14   15   16
CONECT   14   34   35   36
CONECT   15   37   38   39
CONECT   16   40   41   42
CONECT   17   43
END

HMDB0040179
     RDKit          3D
2,6-Di-tert-butyl-4-ethylphenol
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.9485    3.9816   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    3.2692    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.8448    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    1.4502    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.1081    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -0.2841   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.9060   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.2583    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    0.9294    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.7958    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -2.1200   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.4336    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -1.3900    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.1302   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -2.4303    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.6662    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.8987    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    3.3981   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    4.0381   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    5.0202   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    3.7184    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    3.2972    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    2.2116    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.8849   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -0.9602   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.2441   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -1.5013    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.1840    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -0.8266    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    1.6636   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    0.5989   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.3836    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.5583   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.4177   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.7903   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -2.7987   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.9166    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.8532    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -3.1932    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0624   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -0.1883    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.3991    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    1.2568    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-4-ethyl-2, 6-di-tert-butylbenzene	HMDB
1-Hydroxy-4-ethyl-2,6-di-tert-butylbenzene	HMDB
2,6-Bis(1,1-dimethylethyl)-4-ethyl-phenol	HMDB
2,6-Bis(1,1-dimethylethyl)-4-ethylphenol	HMDB
2,6-Bis(1,1-dimethylethyl)-4-ethylphenol, 9ci	HMDB
2,6-Di-t-butyl-4-ethylphenol	HMDB
2,6-Di-tert-butyl-4-ethyl-phenol	HMDB
4-Ethyl-2,6-di-tert-butylphenol	HMDB
Ionol 2	HMDB
Nocrac m 17	HMDB
Nocrac m17	HMDB
Phenol, 2,6-bis-(1.1-dimethylethyl)-4-ethyl	HMDB
Phenol, 2,6-di-tert-butyl-4-ethyl- (8ci)	HMDB
Sandant 425	HMDB
Yoshinox 250	HMDB

Chemical Formula

C₁₆H₂₆O

Average Molecular Weight

234.377

Monoisotopic Molecular Weight

234.198365454

IUPAC Name

2,6-di-tert-butyl-4-ethylphenol

Traditional Name

2,6-di-tert-butyl-4-ethylphenol

CAS Registry Number

4130-42-1

SMILES

CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

InChI Key

BVUXDWXKPROUDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040179)

Cellular substructure

Membrane (HMDB: HMDB0040179)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040179)

Source

Exogenous

Food

Food (HMDB: HMDB0040179)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040179)

Not Available

Nutrient (HMDB: HMDB0040179)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	43.5 - 45 °C	Not Available
Boiling Point	272.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.678 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	5.6	ALOGPS
logP	5.72	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.01 m³·mol⁻¹	ChemAxon
Polarizability	29.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	157.951	31661259
DarkChem	[M-H]-	156.815	31661259
DeepCCS	[M+H]+	166.565	30932474
DeepCCS	[M-H]-	164.207	30932474
DeepCCS	[M-2H]-	197.093	30932474
DeepCCS	[M+Na]+	172.658	30932474
AllCCS	[M+H]+	151.2	32859911
AllCCS	[M+H-H2O]+	147.6	32859911
AllCCS	[M+NH4]+	154.5	32859911
AllCCS	[M+Na]+	155.4	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	164.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Di-tert-butyl-4-ethylphenol	CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	1970.8	Standard polar	33892256
2,6-Di-tert-butyl-4-ethylphenol	CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	1632.6	Standard non polar	33892256
2,6-Di-tert-butyl-4-ethylphenol	CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	1587.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Di-tert-butyl-4-ethylphenol,1TMS,isomer #1	CCC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	1670.0	Semi standard non polar	33892256
2,6-Di-tert-butyl-4-ethylphenol,1TBDMS,isomer #1	CCC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	1929.9	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 - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3490000000-bd4c8b0ab33e0ad07282	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-0006-3090000000-eeffdd2367330e3879b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-9480000000-238c93b5c7b945598102	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 - 2,6-Di-tert-butyl-4-ethylphenol 10V, Positive-QTOF	splash10-000i-0090000000-3d3fd1adb785ffe4f584	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Positive-QTOF	splash10-000i-1390000000-2ca179b0cce3371a27aa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Positive-QTOF	splash10-0uyi-9880000000-cbbff07824ab4e5964e5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 10V, Negative-QTOF	splash10-001i-0090000000-cfa7a8abda79b0c14d6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Negative-QTOF	splash10-001i-0090000000-654b2d2f76ae9c621a90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Negative-QTOF	splash10-0fsi-0490000000-3fb63b30a7d6a7cf25ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 10V, Positive-QTOF	splash10-009i-2950000000-9bff8030908f05ba1525	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Positive-QTOF	splash10-0adj-5910000000-cfaa9a532dab568c8cd7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Positive-QTOF	splash10-0bu3-9100000000-9304b4c45711ec418ffd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 10V, Negative-QTOF	splash10-001i-0090000000-f1c4c44a357353c9bd3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Negative-QTOF	splash10-001i-0090000000-f1c4c44a357353c9bd3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Negative-QTOF	splash10-0uyi-0090000000-ca2310e42ed550b48482	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

FDB019891

KNApSAcK ID

Not Available

Chemspider ID

18924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20087

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1516801

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 2,6-Di-tert-butyl-4-ethylphenol (HMDB0040179)

MOL for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

3D MOL for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

3D SDF for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

3D-SDF for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

PDB for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

3D PDB for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

SMILES for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

INCHI for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

Structure for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

3D Structure for HMDB0040179 (2,6-Di-tert-butyl-4-ethylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra