2,4,6-Trimethylphenol
PubChem CID: 10698
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| Compound Synonyms | 2,4,6-TRIMETHYLPHENOL, 527-60-6, Mesitol, Mesityl alcohol, Phenol, 2,4,6-trimethyl-, 2-Hydroxymesitylene, 1,3,5-Trimethylphenol, 2,4,6-Trimetylofenol, 1-Hydroxy-2,4,6-trimethylbenzene, 2,4,6-Trimethyl-phenol, 2,4,6-Trimethylofenol, DTXSID7022049, HSDB 5677, Hydroxymesitylene, 2,4,6-Trimetylofenol [Polish], 2,4,6-trimethyl phenol, 2,4,6-Trimethylofenol [Polish], NSC 5353, EINECS 208-419-2, MFCD00002235, UNII-FPZ32614N6, Benzene, 2-hydroxy-1,3,5-trimethyl-, BRN 1859675, FPZ32614N6, NSC-5353, 2,4, 6-Trimethylphenol, DTXCID002049, BENZENE,1-HYDROXY,2,4,6-TRIMETHYL, FEMA NO. 4329, 4-06-00-03253 (Beilstein Handbook Reference), 2-Hydroxy-1,3,5-trimethyl-Benzene, 2,6-Trimethylphenol, 2,4,6-TRIMETHYLPHENOL [FHFI], 2,4,6-TRIMETHYLPHENOL [HSDB], Phenol,4,6-trimethyl-, 1-Hydroxy-2,6-trimethylbenzene, 2,4,6-Trimethylofenol (Polish), CAS-527-60-6, 2Hydroxymesitylene, 246-Trimethylphenol, 2,4,6Trimetylofenol, 1,3,5Trimethylphenol, 2,4,6Trimethylofenol, 246-Trimethyl-phenol, Phenol, 2,4,6trimethyl, 2, 4, 6-trimethylphenol, SCHEMBL36529, 1Hydroxy2,4,6trimethylbenzene, CHEMBL108930, F3308-0308, 2,4,6-Trimethylphenol, 97%, NSC5353, Benzene, 2hydroxy1,3,5trimethyl, CHEBI:196451, BCP11227, NSC68321, Tox21_202252, Tox21_300348, NSC-68321, 2,4,6-Trimethylphenol, 99%, FG, AKOS000121003, FS-4819, FT71242, HY-W038786, NCGC00248001-01, NCGC00248001-02, NCGC00254453-01, NCGC00259801-01, BP-10776, DA-69654, PD158367, SY049486, CS-0096301, NS00002161, T0486, EN300-21427, A829237, AC-907/25014259, Q15725609, 2,4,6-Trimethylphenol, PESTANAL(R), analytical standard, 2,4,6-Trimethylphenol, certified reference material, TraceCERT(R), 208-419-2 |
|---|---|
| Ghose Rule | False |
| 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 | CcccC)ccc6)C))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Phenols |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-trimethylphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Superclass | Benzenoids |
| Subclass | Cresols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPRYUXCVCCNUFE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.389 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.086 |
| Synonyms | 1-Hydroxy-2,4,6-trimethylbenzene, 1,3,5-Trimethylphenol, 2-Hydroxy-1,3,5-trimethyl-benzene, 2-Hydroxymesitylene, 2,4, 6-Trimethylphenol, 2,4,6-Trimethyl-phenol, 2,4,6-Trimethylofenol, 2,4,6-Trimetylofenol, Benzene, 2-hydroxy-1,3,5-trimethyl-, BENZENE,1-HYDROXY,2,4,6-TRIMETHYL, Mesitol, Mesityl alcohol, Phenol, 2,4,6-trimethyl-, 246-Trimethyl-phenol, 246-Trimethylphenol, BENZENE,1-hydroxy,2,4,6-trimethyl, 2,4,6-trimethylphenol, mesitol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 2,4,6-Trimethylphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| 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 | -2.8483028 |
| Inchi | InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3 |
| Smiles | CC1=CC(=C(C(=C1)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Para cresols |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 2. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643612 - 3. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 4. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all