2,6-Di-t-butyl-p-benzoquinone
PubChem CID: 12867
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| Compound Synonyms | 719-22-2, 2,6-Di-tert-butyl-P-benzoquinone, 2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione, 2,6-Di-tert-butyl-1,4-benzoquinone, 2,6-Di-tert-butylbenzoquinone, 2,6-Di-tert-butylquinone, 2,6-DI-T-BUTYL-P-BENZOQUINONE, 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-, p-Benzoquinone, 2,6-di-tert-butyl-, 2,6-Di-t-butyl-1,4-benzoquinone, 2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione, NSC 14448, CCRIS 7070, HSDB 2775, 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione, EINECS 211-946-0, 4C9D8L0Y0T, DBQ, AI3-61049, NSC-14448, 3,5-di-tert-butylquinone, 2,6-di-tert-butylbenzo-1,4-quinone, 2,6-bis-tert-Butylbenzoquinone, DTXSID7021493, CHEBI:89187, 2,6-di-tert-Butyl-para-benzoquinone, MFCD00001601, 2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-, 2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione, 3,5-DI-TERT-BUTYL-P-BENZOQUINONE, Benzoquinone, 2,6-di-(1,1-dimethylethyl), 2,6-DI-T-BUTYL-P-BENZOQUINONE [HSDB], p-Benzoquinone, 2,6-bis-(1,1-dimethylethyl), BIS(1,1-DIMETHYLETHYL)-2,6-CYCLOHEXADIENE-1,4-DIONE, 2,6-, 2,6-di(tert-butyl)benzo-1,4-quinone, UNII-4C9D8L0Y0T, 2,6-Ditert-butylbenzo-1,4-quinone, 2,6Ditertbutylquinone, Maybridge1_002204, 2,6Ditertbutylbenzoquinone, CBMicro_047944, 2,6DitertbutylPbenzoquinone, 2, 6-Di-tert-butylquinone, 2,6Ditbutyl1,4benzoquinone, pBenzoquinone, 2,6ditertbutyl, SCHEMBL853674, 2,6-ditert.butyl-benzoquinone, 2,6-Di-tert-butyl-p-quinone, 2,6Ditertbutyl1,4benzoquinone, DTXCID801493, CHEMBL3185121, HMS547M04, p-Benzoquinone,6-di-tert-butyl-, NSC14448, 2, 6-Di-tert-butyl-p-benzoquinone, Tox21_200521, BTB 09891, CCG-49871, 2,6-di(tertiarybutyl)-p-benzoquinone, 2,6-di-tertiary-butyl-p-benzoquinone, 2,6-ditert-butyl-[1,4]benzoquinone, 3,5-di-tertiary-butyl-p-benzoquinone, AKOS015841128, 2,6-di(tertiary-butyl)-p-benzoquinone, CS-W013138, FD33565, 2,6-Di-tert-butyl-[1,4]benzoquinone, 2,6-Di-tert.-butyl-1,4-benzoquinone, 2,6-Ditert-butylbenzo-1,4-quinone #, NCGC00248670-01, NCGC00258075-01, AS-18524, CAS-719-22-2, SY048468, BIM-0047946.P001, DB-020256, 2,4-dione, 2,6-bis(1,1-dimethylethyl)-, 2,6-bis(1,1-dimethylethyl)-p-benzoquinone, 2,6-Di-tert-butyl-1,4-benzoquinone, 98%, D2256, NS00010801, D90022, 2,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione, 2,6Bis(1,1dimethylethyl)2,5cyclohexadiene1,4dione, SR-01000639296-1, 2,5Cyclohexadiene1,4dione, 2,6bis(1,1dimethylethyl), 2,6-Ditert-butylbenzo-1,4-quinone (ACD/Name 4.0), Q27161373, 2,6-Bis-(1,1-Dimethylethyl)-2,5-cycloxehadien-1,4-dione, 2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione, 211-946-0 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Detected in tapwater as presumed oxidant of 2,6-Di-tert-butyl-4-methylphenol <ht>HCH42-H</ht>. Formed as dec. production of 2,6-Di-tert-butyl-4-methylphenol <ht>HCH42-H</ht> in fat frying. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, Q16236, P04792 |
| Iupac Name | 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C14H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDQSIADLBQFVMY-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.908 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.078 |
| Synonyms | 2, 6-Di-tert-butyl-p-benzoquinone, 2, 6-Di-tert-butylquinone, 2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-, 2,5-Cyclohexadiene-1, 4-dione, 2,6-bis(1,1-dimethylethyl)-, 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-, 2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione, 2,6-bis-(1,1-Dimethylethyl)-2,5-cycloxehadien-1,4-dione, 2,6-bis-tert-Butylbenzoquinone, 2,6-bis(1, 1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dione, 2,6-bis(1,1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dione, 2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione, 9CI, 2,6-Di-t-butyl-1,4-benzoquinone, 2,6-di-t-Butyl-p-benzoquinone, 2,6-Di-tert-Butyl-p-benzoquinone, 2,6-di-tert-Butyl-para-benzoquinone, 2,6-di-tert-butylbenzo-1,4-quinone, 2,6-Di-tert-butylbenzoquinone, 2,6-Di-tert-butylquinone, 2,6-Ditert-butylbenzo-1,4-quinone, 2,6-Ditert-butylbenzo-1,4-quinone (acd/name 4.0), Benzoquinone, 2,6-di-(1,1-dimethylethyl), DBQ, p-Benzoquinone, 2,6-bis-(1,1-dimethylethyl), p-Benzoquinone, 2,6-di-tert-butyl- |
| Substituent Name | Monocyclic monoterpenoid, Quinone, P-benzoquinone, Cyclic ketone, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Compound Name | 2,6-Di-t-butyl-p-benzoquinone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8585343999999995 |
| Inchi | InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 |
| Smiles | CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lepidonia Jonesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Monodora Angolensis (Plant) Rel Props:Source_db:npass_chem_all