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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:10:35 UTC

Update Date

2023-02-21 17:29:37 UTC

HMDB ID

HMDB0059926

Secondary Accession Numbers

HMDB59926

Metabolite Identification

Common Name

2-tert-Butyl-4-hydroxyanisole

Description

2-tert-Butyl-4-hydroxyanisole is an ingredient in butylated hydroxyanisole. Butylated hydroxyanisole (BHA) is an antioxidant consisting of a mixture of two isomeric organic compounds, 2-tert-butyl-4-hydroxyanisole and 3-tert-butyl-4-hydroxyanisole. It is prepared from 4-methoxyphenol and isobutylene. It is a waxy solid used as a food additive with the E number E320. The primary use for BHA is as an antioxidant and preservative in food, food packaging, animal feed, cosmetics, rubber, and petroleum products. BHA also is commonly used in medicines, such as isotretinoin, lovastatin, and simvastatin, among others. (Wikipedia)

Structure

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

HMDB0059926
     RDKit          3D
2-tert-Butyl-4-hydroxyanisole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3536    2.8315   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.7918   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.5195   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.2910   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.9719    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.0047    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -3.2779    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.7545    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.4926    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.1703    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.3486    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.9241    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.3486   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    3.8341   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    2.7380   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    2.8817    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.0697   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -1.2234    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -3.5666    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -2.5307    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.8564    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.9335    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -2.0160   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.8481    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.7536    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.9356    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    1.2216   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.5849   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.4270   -1.8273 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9  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
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0059926
     RDKit          3D
2-tert-Butyl-4-hydroxyanisole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3536    2.8315   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.7918   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.5195   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.2910   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.9719    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.0047    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -3.2779    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.7545    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.4926    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.1703    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.3486    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.9241    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.3486   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    3.8341   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    2.7380   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    2.8817    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.0697   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -1.2234    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -3.5666    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -2.5307    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.8564    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.9335    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -2.0160   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.8481    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.7536    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.9356    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    1.2216   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.5849   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.4270   -1.8273 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9  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
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ?                                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  C   UNK     0       3.181   1.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.181  -0.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.847  -1.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.513  -0.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.513   1.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.847   2.078   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.847   3.617   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.847  -2.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.513  -3.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.514  -1.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.848  -1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.744  -2.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.285   0.333   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0059926
HETATM    1  C1  UNL     1      -1.354   2.831  -0.686  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.456   1.792  -0.415  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.917   0.520  -0.175  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.275   0.291  -0.208  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.755  -0.972   0.029  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.873  -2.005   0.298  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.366  -3.278   0.536  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.499  -1.754   0.327  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.016  -0.493   0.091  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.411  -0.170   0.109  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.299  -1.349   0.408  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.764   0.924   1.103  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.802   0.349  -1.264  1.00  0.00           C  
HETATM   14  H1  UNL     1      -0.882   3.834  -0.658  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.839   2.738  -1.685  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.188   2.882   0.066  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.993   1.070  -0.414  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.821  -1.223   0.018  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.598  -3.567   1.485  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.215  -2.531   0.533  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.071  -1.856   1.344  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.341  -0.934   0.523  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.336  -2.016  -0.476  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.882   0.848   1.231  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.282   0.754   2.076  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.588   1.936   0.707  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.508   1.222  -1.181  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.937   0.585  -1.897  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.396  -0.427  -1.827  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7    8
CONECT    7   19
CONECT    8    9    9   20
CONECT    9   10
CONECT   10   11   12   13
CONECT   11   21   22   23
CONECT   12   24   25   26
CONECT   13   27   28   29
END

HMDB0059926
     RDKit          3D
2-tert-Butyl-4-hydroxyanisole
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3536    2.8315   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.7918   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.5195   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.2910   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.9719    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.0047    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -3.2779    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.7545    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.4926    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.1703    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.3486    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.9241    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.3486   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    3.8341   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    2.7380   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    2.8817    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.0697   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -1.2234    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -3.5666    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -2.5307    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.8564    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.9335    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -2.0160   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.8481    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.7536    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.9356    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    1.2216   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.5849   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.4270   -1.8273 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9  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
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1,1-Dimethylethyl)-4-hydroxyanisole	ChEBI
2-BHA	ChEBI
2-Tert-butyl-p-hydroxyanisole	ChEBI
3-(1,1-Dimethylethyl)-4-methoxyphenol	ChEBI
4-Hydroxy-2-tert-butylanisole	ChEBI
4-Methoxy-3-tert-butylphenol	ChEBI
4-Methoxy-5-tert-butylphenol	ChEBI
m-Tert-butyl-p-methoxyphenol	ChEBI
p-Methoxy-m-tert-butylphenol	ChEBI

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

IUPAC Name

3-tert-butyl-4-methoxyphenol

Traditional Name

3-tert-butyl-4-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(O)C=C1)C(C)(C)C

InChI Identifier

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

InChI Key

IMOYOUMVYICGCA-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:76357 )
phenols (CHEBI:76357 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059926)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	3.29	ALOGPS
logP	3.06	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.17 m³·mol⁻¹	ChemAxon
Polarizability	20.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.605	31661259
DarkChem	[M-H]-	140.839	31661259
DeepCCS	[M+H]+	148.378	30932474
DeepCCS	[M-H]-	145.982	30932474
DeepCCS	[M-2H]-	179.993	30932474
DeepCCS	[M+Na]+	154.719	30932474
AllCCS	[M+H]+	136.5	32859911
AllCCS	[M+H-H2O]+	132.3	32859911
AllCCS	[M+NH4]+	140.4	32859911
AllCCS	[M+Na]+	141.6	32859911
AllCCS	[M-H]-	139.9	32859911
AllCCS	[M+Na-2H]-	140.9	32859911
AllCCS	[M+HCOO]-	141.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-tert-Butyl-4-hydroxyanisole	COC1=C(C=C(O)C=C1)C(C)(C)C	2296.6	Standard polar	33892256
2-tert-Butyl-4-hydroxyanisole	COC1=C(C=C(O)C=C1)C(C)(C)C	1437.2	Standard non polar	33892256
2-tert-Butyl-4-hydroxyanisole	COC1=C(C=C(O)C=C1)C(C)(C)C	1507.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-tert-Butyl-4-hydroxyanisole,1TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1C(C)(C)C	1541.3	Semi standard non polar	33892256
2-tert-Butyl-4-hydroxyanisole,1TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(C)(C)C	1779.5	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-tert-Butyl-4-hydroxyanisole GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-2900000000-80d60a326c7d3c117cf1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-tert-Butyl-4-hydroxyanisole GC-MS (1 TMS) - 70eV, Positive	splash10-0079-7690000000-f9638c1cfffbb9419c7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-tert-Butyl-4-hydroxyanisole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 10V, Positive-QTOF	splash10-001i-0900000000-952f1abed5b90b5cb1c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 20V, Positive-QTOF	splash10-001i-1900000000-c83820c0996f70b00825	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 40V, Positive-QTOF	splash10-05ai-9700000000-cb2dd58cb0e50b44eee2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 10V, Negative-QTOF	splash10-004i-0900000000-7f2bb0dd12c0910a4670	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 20V, Negative-QTOF	splash10-004i-0900000000-dcb6d6a4469d8809ac37	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 40V, Negative-QTOF	splash10-06sr-3900000000-302820a046bd060f297e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 10V, Positive-QTOF	splash10-001i-0900000000-984d8c1e6b0e9783722e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 20V, Positive-QTOF	splash10-001i-3900000000-ceadd10ae33770d9182f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 40V, Positive-QTOF	splash10-0a4i-9800000000-59f3d48b777a1a96be40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 10V, Negative-QTOF	splash10-004i-0900000000-ed614b6bd089f6f9641a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 20V, Negative-QTOF	splash10-004i-0900000000-be91789dbe6c0517d4a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-tert-Butyl-4-hydroxyanisole 40V, Negative-QTOF	splash10-08fr-2900000000-756ff75497d1827d0539	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6932

PDB ID

Not Available

ChEBI ID

76357

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2-tert-Butyl-4-hydroxyanisole (HMDB0059926)

MOL for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

3D MOL for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

3D SDF for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

3D-SDF for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

PDB for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

3D PDB for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

SMILES for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

INCHI for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

Structure for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

3D Structure for HMDB0059926 (2-tert-Butyl-4-hydroxyanisole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra