2,4-Di-tert-butylphenol
PubChem CID: 7311
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| Compound Synonyms | 2,4-Di-tert-butylphenol, 96-76-4, 2,4-DI-T-BUTYLPHENOL, Antioxidant No. 33, Prodox 146, 1-Hydroxy-2,4-di-tert-butylbenzene, Phenol, 2,4-di-tert-butyl-, 2,4-ditert-butylphenol, Phenol, 2,4-bis(1,1-dimethylethyl)-, 2,4-bis(tert-butyl)phenol, Prodox 146A-85X, 2,4-Di-tert-butyl-phenol, 2,4-tert-butylphenol, 2,4-Bis(1,1-dimethylethyl)phenol, MFCD00008828, NSC 174502, UNII-FOB94G6HZT, FOB94G6HZT, EINECS 202-532-0, Phenol, 2,4-di(1,1-dimethylethyl)-, BRN 1910383, 2,4-DTBP, DTXSID2026602, 2,4-Di-tert-butylhydroxybenzene, 2,4-bis(1,1-dimethylethyl)-phenol, 2,4-Bis(1,1'-dimethylethyl)phenol, AGIDOL 10, 2,4-di-tert-butyl phenol, NSC-174502, 2,4-di~{tert}-butylphenol, CHEMBL29873, DTXCID606602, CHEBI:89188, HSDB 8453, EC 202-532-0, 1-Hydroxy-2, 4-di-tert-butylbenzene, CAS-96-76-4, 2,4-ditert-butyl-phenol, Antioxidant No 33, 2,4-ditertbutylphenol, 2,4-di-tertbutylphenol, 2,4di-tert-butylphenol, Prodox 146A85X, ,4-Di-tert-butylphenol, Phenol, 2,4ditertbutyl, 2,4-di-t-butyl-phenol, 2,4Bis(tertbutyl)phenol, 2,4-di-tert.butylphenol, 2,4-di-tertbutyl phenol, 2,4-ditert-butyl phenol, 2,4-ditertiarybutylphenol, Phenol,4-di-tert-butyl-, 2,4-Di-tert.-butylphenol, 2,4Ditertbutylhydroxybenzene, 2,4-ditertiary-butyl phenol, 1Hydroxy2,4ditertbutylbenzene, SCHEMBL109921, 2,4Bis(1,1dimetiletil)fenolo, 2,4Bis(1,1dimethylethyl)phenol, MSK8731, 2,4-Di-tert-butylphenol, 99%, Phenol, 2,4di(1,1dimethylethyl), BCP24012, HY-W014589R, Phenol, 2,4bis(1,1dimethylethyl), Phenol,4-bis(1,1-dimethylethyl)-, Tox21_202320, Tox21_300114, 2,4-Di-tert-butylphenol (Standard), BDBM50409544, NSC174502, Phenol,2,4-Bis(1,1-dimethylethyl), AKOS003669719, 1ST8731, CS-W015305, HY-W014589, NCGC00164059-01, NCGC00164059-02, NCGC00164059-03, NCGC00254167-01, NCGC00259869-01, AS-13983, MSK8731-1000, PD158314, 2,4-Ditert-butylphenol (ACD/Name 4.0), WLN: 1X1&1&R BQ CX1&1&1, D0229, NS00010683, EN300-20927, 1ST8731-1000, E76999, 4-(2-methylbutan-2-yl)-2-(prop-2-en-1-yl)phenol, Q26840829, 2,4-Di-tert-butylphenol 100 microg/mL in Acetonitrile, F0001-2302, 2,4-Di-tert-butylphenol Solution in Acetonitrile, 1000?g/mL, 2,4-Di-tert-butylphenol Solution in Acetonitrile, 1000mug/mL, (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydro, 202-532-0, UGW |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Occcccc6CC)C)C))))CC)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18507, P10275, Q16236, P04792, Q03181, P19838, P05412 |
| Iupac Name | 2,4-ditert-butylphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICKWICRCANNIBI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.599 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 4.333 |
| Synonyms | 1-Hydroxy-2,4-di-tert-butylbenzene, 2,4-Bis(1,1'-dimethylethyl)phenol, 2,4-Bis(1,1-dimethylethyl)-phenol, 2,4-Bis(1,1-dimethylethyl)phenol, 2,4-Bis(tert-butyl)phenol, 2,4-Di-t-butylphenol, 2,4-Tert-butylphenol, 2,4-DTBP, 2,4-Di-tert-butyl-phenol, 2,4-Di-tert-butylhydroxybenzene, DBP, 2,4-Di-tert-butylphenol, 2,4-di-t-butylphenol, 2,4-di-tert-butylphenol, 2,4-di-tert.butyl-phenol |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | 2,4-Di-tert-butylphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.552939800000001 |
| Inchi | InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 |
| Smiles | CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arbutus Unedo (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644105 - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662594 - 5. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701179