3-t-Butyl-4-hydroxyanisole
PubChem CID: 8456
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| Compound Synonyms | 2-tert-Butyl-4-methoxyphenol, 3-tert-Butyl-4-hydroxyanisole, 121-00-6, 25013-16-5, 4-Hydroxy-3-tert-butylanisole, 2-(tert-butyl)-4-methoxyphenol, 3-BHA, 3-T-BUTYL-4-HYDROXYANISOLE, 3-tert-Butyl-p-hydroxyanisole, 4-Methoxy-2-tert-butylphenol, Phenol, 2-(1,1-dimethylethyl)-4-methoxy-, Phenol, (1,1-dimethylethyl)-4-methoxy-, Phenol, 2-tert-butyl-4-methoxy-, 2-Butyl-4-hydroxyanisole, 2-(1,1-dimethylethyl)-4-methoxyphenol, CCRIS 3746, DTXSID7040788, HSDB 2750, tert-Butyl-4-hydroxyanisole, EINECS 204-442-7, MFCD00040484, o-tert-Butyl-p-methoxyphenol, 4-Methoxy-6-tert-butylphenol, BRN 1867499, 4-methoxy-2-tert-butyl-phenol, 2-(1,1-Dimethylethyl)-4-methoxy-phenol, 3-(1,1-Dimethylethyl)-4-hydroxyanisole, 1341-82-8, 62RAC24292, p-methoxy-o-tert-butylphenol, DTXCID90215, CHEBI:76358, 921-00-6, 3-T-BUTYL-4-HYDROXYANISOLE [HSDB], 3-TERT-BUTYL-4-HYDROXYANISOLE [USP-RS], BENZENE,1-TERT.BUTYL,2-HYDROXY,5-METHOXY, butylhydroxyanisol, 3-TERT-BUTYL-4-HYDROXYANISOLE (USP-RS), 2-tert-Butyl-4-methoxy-phenol, UNII-62RAC24292, 2-t-Butyl-4-methoxyphenol (BHA), 3-tert-Butyl-4-hydroxyanisole, 2-tert-Butyl-4-methoxyphenol, BHA, Butylated Hydroxyanisole related, 2-tert-Bha, 2tertButyl4methoxyphenol, 4Methoxy2tertbutylphenol, DSSTox_CID_215, Phenol, 2tertbutyl4methoxy, 2-t-butyl-4-methoxyphenol, DSSTox_RID_75439, DSSTox_GSID_20215, SCHEMBL35535, 3-tert-butyl-4-hydroxyanisol, MLS000069623, BIDD:ER0078, MSK2301, HMS1610G14, HMS2233F16, HMS3370C01, 2(1,1Dimethylethyl)4methoxyphenol, ALBB-023610, Tox21_201822, Tox21_300082, BBL027948, STL377914, 2(3)-t-Butyl-4-hydroxyanisole, BHA, Phenol, 2(1,1dimethylethyl)4methoxy, AKOS000120777, 1ST2301, CCG-107062, FB32550, HY-W010037, NCGC00159405-02, NCGC00159405-03, NCGC00159405-04, NCGC00159405-05, NCGC00254068-01, NCGC00259371-01, AS-63590, CAS-121-00-6, DA-61954, MSK2301-1000, SMR000058171, SY113469, CAS-25013-16-5, Phenol,2-(1,1-dimethylethyl)-4-methoxy-, B0723, EU-0072133, NS00009076, EN300-20834, 1ST2301-1000, AB00514297_09, BRD-K93035859-001-07-6, Q27145913, Z104483428, 3-tert-Butyl-4-hydroxyanisole, tested according to Ph.Eur., 3-tert-Butyl-4-hydroxyanisole, >=98% (sum of isomers, GC), <=10% 2-BHA basis (GC), 3-tert-Butyl-4-hydroxyanisole, United States Pharmacopeia (USP) Reference Standard, tert-Butyl-4-hydroxyanisole (mixture of 2- and 3-isomer) Solution in Methanol, 1000?g/mL, tert-Butyl-4-hydroxyanisole (mixture of 2- and 3-isomer) Solution in Methanol, 1000mug/mL, 204-442-7, 3-tert-Butyl-4-hydroxyanisole, Pharmaceutical Secondary Standard, Certified Reference Material |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6)CC)C)C)))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P02791, P10253, Q96KQ7, P19224, O60656, Q16236, Q8WZA2, n.a., P0DTD1, P22309, P10275, P04792, P19838, P05412 |
| Iupac Name | 2-tert-butyl-4-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT94, NPT60 |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRBKEAMVRSLQPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.945 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.267 |
| Synonyms | 2-(1,1-Dimethylethyl)-4-methoxyphenol, 3-(1,1-Dimethylethyl)-4-hydroxyanisole, 3-BHA, 3-Tert-butyl-p-hydroxyanisole, 4-Hydroxy-3-tert-butylanisole, 4-Methoxy-2-tert-butylphenol, 4-Methoxy-6-tert-butylphenol, O-Tert-butyl-p-methoxyphenol, p-Methoxy-O-tert-butylphenol, (1,1-Dimethylethyl)-4-methoxyphenol, Methoxyphenol, butyl, AMIF72, BHA, Butylhydroxyanisole, Nipantiox 1 F, AMIF-72, Hydroxyanisole, butylated, Nipantiox 1-F, Nipantiox 1F, Tenox bha, AMIF 72, Butyl methoxyphenol, Butylated hydroxyanisole, Embanox, 2-Tert-butyl-4-methoxyphenol, 2-Tert-butyl-p-methoxyphenol, Tert-butyl-2-methoxy-4-phenol, 3-tert-Butyl-4-hydroxyanisole, 3-tert-butyl-4-hydroxyanisole |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 3-t-Butyl-4-hydroxyanisole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| 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 | -3.151569861538461 |
| Inchi | InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 |
| Smiles | CC(C)(C)C1=C(C=CC(=C1)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165 - 2. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all