2,3,5-Trimethylphenol
PubChem CID: 12769
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| Compound Synonyms | 2,3,5-TRIMETHYLPHENOL, 697-82-5, Isopseudocumenol, Phenol, 2,3,5-trimethyl-, 1-Hydroxy-2,3,5-trimethylbenzene, 6-HYDROXYPSEUDOCUMENE, Phenol, 2,3,5(or 3,4,5)-trimethyl-, MFCD00002228, 70969-66-3, DTXSID3047184, CHEBI:38570, 1S1061ZBQ1, NSC 5296, NSC-5296, EINECS 211-806-9, DTXCID1027184, METACRESOL IMPURITY M [EP IMPURITY], 2,3,5-Trimethylphenol 100 microg/mL in Methanol, METACRESOL IMPURITY M (EP IMPURITY), 2,3,5-Trimethyphenol, UNII-1S1061ZBQ1, NSC5296, Phenol,3,5-trimethyl-, 2,3,5-trimethyl-phenol, Phenol, 2,3,5trimethyl, 2, 3, 5-Trimethylphenol, SCHEMBL205747, 1Hydroxy2,3,5trimethylbenzene, CHEMBL3182604, 2,3,5-Trimethylphenol, 99%, STR04504, Tox21_302716, AKOS000274544, CCG-302509, CS-W016528, HY-W015812, NCGC00256639-01, AC-10653, CAS-697-82-5, DB-025388, NS00006029, T0485, EN300-22345, A836645, Q27117905, F0001-1811, Z147642480, 2,3,5-Trimethylphenol, PESTANAL(R), analytical standard, 211-806-9 |
|---|---|
| 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)O))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Phenols |
| Description | 2,3,5-trimethylphenol, also known as 1-hydroxy-2,3,5-trimethylbenzene or isopseudocumenol, is a member of the class of compounds known as ortho cresols. Ortho cresols are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 2,3,5-trimethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2,3,5-trimethylphenol can be synthesized from 1,2,4-trimethylbenzene. 2,3,5-trimethylphenol can also be synthesized into 2,3,5-trimethylphenyl methylcarbamate. 2,3,5-trimethylphenol can be found in arabica coffee, which makes 2,3,5-trimethylphenol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5-trimethylphenol |
| 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 |
| Inchi Key | OGRAOKJKVGDSFR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-Hydroxy-2, 3,5-trimethylbenzene, 1-Hydroxy-2,3,5-trimethylbenzene, 6-HYDROXYPSEUDOCUMENE, Isopseudocumenol, Phenol, 2,3,5-trimethyl-, Phenol, 2,3,5(or 3,4,5)-trimethyl-, Trimethylphenol, 2,3,5-trimethylphenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 2,3,5-Trimethylphenol |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3 |
| Smiles | CC1=CC(=C(C(=C1)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ortho cresols |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all