NP-MRD: Showing NP-Card for 2,4-di-tert-Butylphenol (NP0045095)

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Record Information

Version

2.0

Created at

2022-03-10 18:57:52 UTC

Updated at

2022-03-10 22:17:06 UTC

NP-MRD ID

NP0045095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-di-tert-Butylphenol

Description

2,4-Di-tert-Butylphenol, also known as 2,4-DTBP, is a dibutylated derivative of phenol, with two isobutyl moieties positioned at C-2 and C-4. 2,4-Di-tert-butylphenol is an organic compound with the structural formula 2,4-((CH3)3C)2C6H3OH. 2,4-Di-tert-butylphenol is a synthetic phenolic antioxidant (SPA). SPAs are a family of chemicals used widely in foods, polymers, and cosmetics as radical scavenging agents that 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. 2,4-Di-tert-butylphenol has been detected at extremely high concentrations in human urine (PMID: 31265952 ) And it has also been identified as a volatile component of cannabis samples from police seizures (PMID: 26657499 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -2.5570   -1.3574    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -0.0753    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -0.4052   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    0.8656    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.5398    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    1.8842    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    2.4676    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    1.6752    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.1465    0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    0.3067    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -0.5394    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -0.1451   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -1.9848   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.5940    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -0.2576    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -1.1793    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -2.1622    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.6871    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.3675   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.3400   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    0.3599   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    1.1751    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    0.2948    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    1.6846   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    2.4995    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    3.5238    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    3.1230    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    0.6536   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.0704   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.0393   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -1.9932   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -2.5810   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.4720    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    0.3764    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -0.7777    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -1.3801    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -1.3084   -0.0785 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
  8 10  1  0
 10 15  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 15 37  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END


  Mrv1652304282017422D          

 15 15  0  0  0  0            999 V2000
10000.723310001.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.439010000.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.137910001.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.312910001.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.297410001.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2974 9998.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5830 9998.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7088 9997.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1232 9998.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010001.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.581610000.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5816 9999.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2960 9999.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0105 9999.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.010510000.7607    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 15  1  0  0  0  0
 10  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045095

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

> <INCHI_KEY>
ICKWICRCANNIBI-UHFFFAOYSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.318669935839928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-di-tert-butylphenol

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.759793035666668

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.867038275837476

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0082029842180384

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.3707

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-di-T-butylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

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    8668.0178668.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3538668.088   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.7918670.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.2518670.194   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8665.3558670.394   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8665.3558664.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.0228663.467   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.1238662.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.8978664.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3538668.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0198668.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0198666.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3538665.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.6868666.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.6868668.087   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   15                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   10                                                            
CONECT    6    7    8    9   13                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   11   15    5                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    6                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10    1                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
1-Hydroxy-2,4-di-tert-butylbenzene	ChEBI
2,4-Bis(1,1'-dimethylethyl)phenol	ChEBI
2,4-Bis(1,1-dimethylethyl)-phenol	ChEBI
2,4-Bis(1,1-dimethylethyl)phenol	ChEBI
2,4-Bis(tert-butyl)phenol	ChEBI
2,4-Di-t-butylphenol	ChEBI
2,4-Tert-butylphenol	ChEBI
2,4-DTBP	MeSH
2,4-Di-tert-butylphenol	MeSH
2,4-Di-tert-butyl-phenol	HMDB
2,4-Di-tert-butylhydroxybenzene	HMDB
DBP	HMDB

Chemical Formula

C₁₄H₂₂O

Average Mass

206.3290 Da

Monoisotopic Mass

206.16707 Da

IUPAC Name

2,4-di-tert-butylphenol

Traditional Name

2,4-di-T-butylphenol

CAS Registry Number

96-76-4

SMILES

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

InChI Identifier

InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

InChI Key

ICKWICRCANNIBI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	NULL	Not Available
Pinus sibirica	Plant	KNApSAcK
Scolopendra subspinipes	LOTUS Database	35616633
Streptomyces antioxidans	LOTUS Database	35616633
Streptomyces parvulus	LOTUS Database	35616633
Streptomyces spectabilis	LOTUS Database	35616633
Streptomyces sundarbansensis	LOTUS Database	35616633
Tuber borchii	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633

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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.91	ALOGPS
logP	4.76	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	-5	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	2	ChemAxon
Refractivity	65.37 m³·mol⁻¹	ChemAxon
Polarizability	25.32 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

External Links

HMDB ID

HMDB0013816

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7311

PDB ID

Not Available

ChEBI ID

89188

Good Scents ID

Not Available

References

General References

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 ]
Yoon MA, Jeong TS, Park DS, Xu MZ, Oh HW, Song KB, Lee WS, Park HY: Antioxidant effects of quinoline alkaloids and 2,4-di-tert-butylphenol isolated from Scolopendra subspinipes. Biol Pharm Bull. 2006 Apr;29(4):735-9. doi: 10.1248/bpb.29.735. [PubMed:16595909 ]
Kalaichelvan S, Sundaraganesan N, Dereli O, Sayin U: Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol. Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):198-209. doi: 10.1016/j.saa.2011.09.061. Epub 2011 Oct 6. [PubMed:22020168 ]
Clark L, Deacon GB, Forsyth CM, Junk PC, Mountford P, Townley JP, Wang J: Synthesis and structures of calcium and strontium 2,4-di-tert-butylphenolates and their reactivity towards the amine co-initiated ring-opening polymerisation of rac-lactide. Dalton Trans. 2013 Jul 7;42(25):9294-312. doi: 10.1039/c3dt00065f. Epub 2013 Mar 1. [PubMed:23450232 ]
Choi SJ, Kim JK, Kim HK, Harris K, Kim CJ, Park GG, Park CS, Shin DH: 2,4-Di-tert-butylphenol from sweet potato protects against oxidative stress in PC12 cells and in mice. J Med Food. 2013 Nov;16(11):977-83. doi: 10.1089/jmf.2012.2739. Epub 2013 Sep 28. [PubMed:24074359 ]
Dharni S, Sanchita, Maurya A, Samad A, Srivastava SK, Sharma A, Patra DD: Purification, characterization, and in vitro activity of 2,4-Di-tert-butylphenol from Pseudomonas monteilii PsF84: conformational and molecular docking studies. J Agric Food Chem. 2014 Jul 2;62(26):6138-46. doi: 10.1021/jf5001138. Epub 2014 Jun 23. [PubMed:24934765 ]
Padmavathi AR, Periyasamy M, Pandian SK: Assessment of 2,4-Di-tert-butylphenol induced modifications in extracellular polymeric substances of Serratia marcescens. Bioresour Technol. 2015;188:185-9. doi: 10.1016/j.biortech.2015.01.049. Epub 2015 Jan 21. [PubMed:25641715 ]
Belghit S, Driche EH, Bijani C, Zitouni A, Sabaou N, Badji B, Mathieu F: Activity of 2,4-Di-tert-butylphenol produced by a strain of Streptomyces mutabilis isolated from a Saharan soil against Candida albicans and other pathogenic fungi. J Mycol Med. 2016 Jun;26(2):160-169. doi: 10.1016/j.mycmed.2016.03.001. Epub 2016 Apr 20. [PubMed:27107984 ]
Viszwapriya D, Prithika U, Deebika S, Balamurugan K, Pandian SK: In vitro and in vivo antibiofilm potential of 2,4-Di-tert-butylphenol from seaweed surface associated bacterium Bacillus subtilis against group A streptococcus. Microbiol Res. 2016 Oct;191:19-31. doi: 10.1016/j.micres.2016.05.010. Epub 2016 May 21. [PubMed:27524650 ]

Showing NP-Card for 2,4-di-tert-Butylphenol (NP0045095)

MOL for NP0045095 (2,4-di-tert-Butylphenol)

3D MOL for NP0045095 (2,4-di-tert-Butylphenol)

3D SDF for NP0045095 (2,4-di-tert-Butylphenol)

3D-SDF for NP0045095 (2,4-di-tert-Butylphenol)

PDB for NP0045095 (2,4-di-tert-Butylphenol)

3D PDB for NP0045095 (2,4-di-tert-Butylphenol)

SMILES for NP0045095 (2,4-di-tert-Butylphenol)

INCHI for NP0045095 (2,4-di-tert-Butylphenol)

Structure for NP0045095 (2,4-di-tert-Butylphenol)

3D Structure for NP0045095 (2,4-di-tert-Butylphenol)