3,5-Dimethylphenol
PubChem CID: 7948
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| Compound Synonyms | 3,5-DIMETHYLPHENOL, 108-68-9, 3,5-Xylenol, Sym-m-xylenol, Phenol, 3,5-dimethyl-, 1,3,5-Xylenol, 3,5-Dmp, 1-Hydroxy-3,5-dimethylbenzene, 5-Hydroxy-m-xylene, Xylenol 200, 3,5-Dimethyl phenol, NSC 9268, CCRIS 724, HSDB 5385, UNII-ONA760G0WA, Benzene, 1,3-dimethyl-5-hydroxy-, EINECS 203-606-5, DTXSID1025148, CHEBI:38572, 3,5-Dimethyl-Phenol, AI3-01553, 3,5-Xylen-1-ol, NSC-9268, MFCD00002307, ONA760G0WA, XYLENOL, 3,5-, DTXCID105148, 1,3-Dimethyl-5-hydroxybenzene, 1,5-Dimethyl-3-hydroxybenzene, 1,5-Dimethyl-3-hyperoxybenzene, EC 203-606-5, XYLENOL 3,5-DIMETHYLPHENOL, 3,5-DIMETHYLPHENOL [HSDB], 3,5-Dimethylphenol-2,4,6-d3, 3,?5-?Dimethylphenol, XYLENOL 3,5-DIMETHYLPHENOL [MI], 3,5-DIMETHYLPHENOL [USP IMPURITY], METACRESOL IMPURITY J [EP IMPURITY], CAS-108-68-9, 3,5-DIMETHYLPHENOL (USP IMPURITY), METACRESOL IMPURITY J (EP IMPURITY), symmXylenol, sym.-m-Xylenol, 3.5-dimethylphenol, 3, 5-dimethylphenol, 1,3,5Xylenol, Phenol, 3,5dimethyl, M-5-XYLENOL, 1Hydroxy3,5dimethylbenzene, SCHEMBL28714, 3,5-Dimethylphenol, 98%, Benzene, 1,3dimethyl5hydroxy, WLN: QR C1 E1, 3,5DMP, CHEMBL191740, 3,5-Dimethylphenol, >=99%, NSC9268, Tox21_202181, Tox21_303372, STL194292, 3,5-Dimethylphenol(1,3,5-Xylenol), AKOS000119350, AC-7353, NCGC00091574-01, NCGC00091574-02, NCGC00257396-01, NCGC00259730-01, AS-13592, ERH, DB-030898, D0778, D1829, NS00008233, EN300-20196, 3,5-Dimethylphenol 100 microg/mL in Methanol, D89931, 3,5-Dimethylphenol, PESTANAL(R), analytical standard, Q26841188, F0001-0176, Z104477220, 203-606-5 |
|---|---|
| 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 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenols |
| Description | 3,5-dimethylphenol, also known as 1,3,5-xylenol or 1,5-dimethyl-3-hyperoxybenzene, is a member of the class of compounds known as meta cresols. Meta cresols are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. 3,5-dimethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dimethylphenol can be synthesized from m-xylene. 3,5-dimethylphenol can also be synthesized into 4-chloro-3,5-dimethylphenol and XMC. 3,5-dimethylphenol can be found in tamarind, which makes 3,5-dimethylphenol 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 | 80.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dimethylphenol |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Subclass | Cresols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | TUAMRELNJMMDMT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-Hydroxy-3,5-dimethylbenzene, 1,3-Dimethyl-5-hydroxybenzene, 1,3,5-Xylenol, 1,5-Dimethyl-3-hyperoxybenzene, 3,5-DIMETHYL PHENOL, 3,5-Xylen-1-ol, 3,5-Xylenol, 4-Chloro-3,5-dimethylphenol, 5-Hydroxy-m-xylene, Benzene, 1,3-dimethyl-5-hydroxy-, Chloroxylenol, Phenol, 3,5-dimethyl-, SYM-m-xylenol, SYM.-m-xylenol, Xylenol 200, 3,5-DMP, Sym-m-xylenol, Xylenol, 3,5-dimethylphenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 3,5-Dimethylphenol |
| Kingdom | Organic compounds |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| 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/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 |
| Smiles | CC1=CC(=CC(=C1)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Meta cresols |
- 1. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all