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Showing metabocard for 3-tert-Butyl-4-hydroxyanisole (HMDB0059925)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-20 21:10:32 UTC
Update Date2023-02-21 17:29:37 UTC
HMDB IDHMDB0059925
Secondary Accession Numbers
  • HMDB59925
Metabolite Identification
Common Name3-tert-Butyl-4-hydroxyanisole
Description3-tert-Butyl-4-hydroxyanisole (3-BHA), also known as BHA or 4-methoxy-2-tert-butylphenol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. BHA is an extremely weak basic (essentially neutral) compound (based on its pKa). BHA is a waxy solid used as a food additive with the E number E320. BHA is a synthetic phenolic antioxidant (SPA). SPAs are a family of chemicals used widely in foods, polymers, and cosmetics as radical trapping agents to slow down degradation due to oxidation. Given their widespread use, human exposure is unavoidable and there is public concern regarding environmental contamination by these chemicals. BHA was detected in human urine (PMID: 31265952 ).
Structure
Data?1677000577
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)


  Mrv1652304282018282D          

 13 13  0  0  0  0            999 V2000
10000.5097 9999.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2239 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.922610000.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.096910000.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.081310000.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0813 9997.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7942 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0797 9999.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3653 9999.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3652 9998.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0796 9998.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7942 9998.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3678 9997.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  5  1  0  0  0  0
 11  6  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)

HMDB0059925
     RDKit          3D
3-tert-Butyl-4-hydroxyanisole
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4546   -0.3870   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.4631   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.3428    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.4295    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.3124    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.1139    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.0051    2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.0215    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.1873   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.5117    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    0.3437   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.8739   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.1424   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.6616   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -0.7275   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.0460   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -0.5858    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -0.3770    3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.0453    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    1.4408    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    2.2369    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.8714   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.1518   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.5804   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.6413   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.7604   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -0.7346    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -1.8973   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -0.0893   -1.3319 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
M  END
Download

3D SDF for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)


  Mrv1652304282018282D          

 13 13  0  0  0  0            999 V2000
10000.5097 9999.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2239 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.922610000.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.096910000.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.081310000.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0813 9997.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7942 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0797 9999.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3653 9999.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3652 9998.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0796 9998.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7942 9998.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3678 9997.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  5  1  0  0  0  0
 11  6  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059925

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=C(O)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

> <INCHI_KEY>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.416720684411416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-4-methoxyphenol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.057065499333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.574961971922137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810951591277619

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.16799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butyl-4-hydroxyanisole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)

HMDB0059925
     RDKit          3D
3-tert-Butyl-4-hydroxyanisole
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4546   -0.3870   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.4631   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.3428    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.4295    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.3124    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.1139    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.0051    2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.0215    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.1873   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.5117    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    0.3437   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.8739   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.1424   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.6616   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -0.7275   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.0460   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -0.5858    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -0.3770    3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.0453    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    1.4408    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    2.2369    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.8714   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.1518   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.5804   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.6413   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.7604   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -0.7346    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -1.8973   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -0.0893   -1.3319 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
M  END
Download

PDB for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)

HEADER    PROTEIN                                 28-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-20         0                                  
HETATM    1  C   UNK     0    8667.6188666.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.9518665.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.3898667.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.8488667.845   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8664.9528668.049   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8664.9528661.884   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8666.2828665.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.9498666.507   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.6158665.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.6158664.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.9498663.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.2828664.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.6208661.111   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    7                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    8                                                            
CONECT    6   11   13                                                       
CONECT    7    8   12    1                                                  
CONECT    8    7    9    5                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    6                                                  
CONECT   12   11    7                                                       
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)

COMPND    HMDB0059925
HETATM    1  C1  UNL     1       3.455  -0.387  -1.592  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.361  -0.463  -0.194  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.147  -0.343   0.454  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.144  -0.430   1.830  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.944  -0.312   2.500  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.201  -0.114   1.772  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.413   0.005   2.437  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.240  -0.022   0.394  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.446   0.187  -0.387  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.099   1.512   0.024  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.095   0.344  -1.846  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.491  -0.874  -0.235  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.974  -0.142  -0.246  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.257   0.662  -1.931  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.459  -0.727  -1.935  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.723  -1.046  -2.105  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.038  -0.586   2.422  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.910  -0.377   3.592  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.509  -0.045   3.433  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.581   1.441   1.009  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.265   2.237   0.108  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.801   1.871  -0.769  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.366   1.152  -2.007  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.997   0.580  -2.465  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.669  -0.641  -2.181  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.201  -0.760  -1.089  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.064  -0.735   0.682  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.063  -1.897  -0.345  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.089  -0.089  -1.332  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7    8
CONECT    7   19
CONECT    8    9   13   13
CONECT    9   10   11   12
CONECT   10   20   21   22
CONECT   11   23   24   25
CONECT   12   26   27   28
CONECT   13   29
END
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SMILES for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)

COC1=CC(=C(O)C=C1)C(C)(C)C
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INCHI for HMDB0059925 (3-tert-Butyl-4-hydroxyanisole)

InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
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Synonyms
ValueSource
2-(1,1-Dimethylethyl)-4-methoxyphenolChEBI
3-(1,1-Dimethylethyl)-4-hydroxyanisoleChEBI
3-BHAChEBI
3-Tert-butyl-p-hydroxyanisoleChEBI
4-Hydroxy-3-tert-butylanisoleChEBI
4-Methoxy-2-tert-butylphenolChEBI
4-Methoxy-6-tert-butylphenolChEBI
O-Tert-butyl-p-methoxyphenolChEBI
p-Methoxy-O-tert-butylphenolChEBI
(1,1-Dimethylethyl)-4-methoxyphenolHMDB
Methoxyphenol, butylHMDB
AMIF72HMDB
BHAHMDB
ButylhydroxyanisoleHMDB
Nipantiox 1 FHMDB
AMIF-72HMDB
Hydroxyanisole, butylatedHMDB
Nipantiox 1-FHMDB
Nipantiox 1FHMDB
Tenox bhaHMDB
AMIF 72HMDB
Butyl methoxyphenolHMDB
Butylated hydroxyanisoleHMDB
EmbanoxHMDB
2-Tert-butyl-4-methoxyphenolHMDB
2-Tert-butyl-p-methoxyphenolHMDB
Tert-butyl-2-methoxy-4-phenolHMDB
3-tert-Butyl-4-hydroxyanisoleHMDB
Chemical FormulaC11H16O2
Average Molecular Weight180.2435
Monoisotopic Molecular Weight180.115029756
IUPAC Name2-tert-butyl-4-methoxyphenol
Traditional Name3-tert-butyl-4-hydroxyanisole
CAS Registry Number121-00-6
SMILES
COC1=CC(=C(O)C=C1)C(C)(C)C
InChI Identifier
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
InChI KeyMRBKEAMVRSLQPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • 4-alkoxyphenol
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility0.97 g/LALOGPS
logP3.25ALOGPS
logP3.06ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.57ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.17 m³·mol⁻¹ChemAxon
Polarizability20.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.14231661259
DarkChem[M-H]-141.61531661259
DeepCCS[M+H]+146.45830932474
DeepCCS[M-H]-144.06230932474
DeepCCS[M-2H]-178.04930932474
DeepCCS[M+Na]+152.71830932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-141.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-tert-Butyl-4-hydroxyanisoleCOC1=CC(=C(O)C=C1)C(C)(C)C2377.3Standard polar33892256
3-tert-Butyl-4-hydroxyanisoleCOC1=CC(=C(O)C=C1)C(C)(C)C1418.2Standard non polar33892256
3-tert-Butyl-4-hydroxyanisoleCOC1=CC(=C(O)C=C1)C(C)(C)C1493.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-tert-Butyl-4-hydroxyanisole,1TMS,isomer #1COC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C11560.4Semi standard non polar33892256
3-tert-Butyl-4-hydroxyanisole,1TBDMS,isomer #1COC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C11806.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-tert-Butyl-4-hydroxyanisole EI-B (Non-derivatized)splash10-014i-4900000000-3f285fdccb9fbe4de2d22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-tert-Butyl-4-hydroxyanisole EI-B (Non-derivatized)splash10-014i-4900000000-3f285fdccb9fbe4de2d22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-tert-Butyl-4-hydroxyanisole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-2900000000-6e34e81692e6395c1afe2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-tert-Butyl-4-hydroxyanisole GC-MS ( TMS) - 70eV, Positivesplash10-0079-7980000000-87abe5aa52479d1bd4612017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-tert-Butyl-4-hydroxyanisole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 75V, Negative-QTOFsplash10-004i-0900000000-58f82fc5543c0d66c8992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 45V, Negative-QTOFsplash10-004i-0900000000-6de1ada6e165cb9fddbe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 60V, Negative-QTOFsplash10-004i-0900000000-3f65bbae1c7c5e9e8a292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 30V, Negative-QTOFsplash10-004i-0900000000-9f05f550021e6570b6372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 15V, Negative-QTOFsplash10-004i-0900000000-0fdac0b3ba8a4734505a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 10V, Positive-QTOFsplash10-001i-0900000000-63e540598f2fa990edf32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 20V, Positive-QTOFsplash10-001i-1900000000-8066217d99f73fa2ec652016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 40V, Positive-QTOFsplash10-0l7r-4900000000-65da2551598499ee4dac2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 10V, Negative-QTOFsplash10-004i-0900000000-114f004bbcdf6d4522fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 20V, Negative-QTOFsplash10-004i-0900000000-6c34280448208d6da7b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 40V, Negative-QTOFsplash10-08gj-4900000000-78c4ba94b80f663291582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 10V, Positive-QTOFsplash10-001i-0900000000-d1acfc4fe8cc20fdb3bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 20V, Positive-QTOFsplash10-000t-2900000000-4a41c9b45ff0180737852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 40V, Positive-QTOFsplash10-0a4i-7900000000-8a4f1f09112bf7710dfd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 10V, Negative-QTOFsplash10-004i-0900000000-ed614b6bd089f6f9641a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 20V, Negative-QTOFsplash10-004i-1900000000-a34b44e76c734ea442ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-tert-Butyl-4-hydroxyanisole 40V, Negative-QTOFsplash10-0bta-4900000000-08b175b62b67340b812a2021-10-12Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.000571 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButylated_hydroxyanisole
METLIN IDNot Available
PubChem Compound8456
PDB IDNot Available
ChEBI ID76358
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. Cummings SW, Ansari GA, Guengerich FP, Crouch LS, Prough RA: Metabolism of 3-tert-butyl-4-hydroxyanisole by microsomal fractions and isolated rat hepatocytes. Cancer Res. 1985 Nov;45(11 Pt 2):5617-24. [PubMed:4053035 ]
  2. Castelli MG, Benfenati E, Pastorelli R, Salmona M, Fanelli R: Kinetics of 3-tert-butyl-4-hydroxyanisole (BHA) in man. Food Chem Toxicol. 1984 Nov;22(11):901-4. [PubMed:6542057 ]
  3. Wattenberg LW, Coccia JB, Lam LK: Inhibitory effects of phenolic compounds on benzo(a)pyrene-induced neoplasia. Cancer Res. 1980 Aug;40(8 Pt 1):2820-3. [PubMed:7388831 ]
  4. Liu R, Mabury SA: Unexpectedly high concentrations of 2,4-di-tert-butylphenol in human urine. Environ Pollut. 2019 Sep;252(Pt B):1423-1428. doi: 10.1016/j.envpol.2019.06.077. Epub 2019 Jun 21. [PubMed:31265952 ]