2,5-Dimethylphenol
PubChem CID: 7267
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| Compound Synonyms | 2,5-DIMETHYLPHENOL, 95-87-4, 2,5-Xylenol, p-Xylenol, Phenol, 2,5-dimethyl-, 3,6-Dimethylphenol, 6-Methyl-m-cresol, 3,6-Xylenol, 1-Hydroxy-2,5-dimethylbenzene, 2,5-Dmp, 2,5-Dimethyl phenol, 1,2,5-Xylenol, 2-Hydroxy-p-xylene, 1,4-Dimethyl-2-hydroxybenzene, 2,5-Dimethyl-phenol, NSC 2599, CCRIS 722, FEMA No. 3595, HSDB 5296, Hydroxy-p-xylene, EINECS 202-461-5, UNII-XH3E3564KX, p-2-Xylenol, BRN 1099260, DTXSID6025145, 2,5'-Xylenol, AI3-01551, FEMA 3595, NSC-2599, 2,5-Xylenol, 8CI, MFCD00002237, 2,5-XYLENOL [FHFI], DIMETHYLPHENOL, 2,5-, DTXCID905145, XH3E3564KX, CHEBI:191381, EC 202-461-5, XYLENOL 2,5-DIMETHYLPHENOL, 2,5-DIMETHYLPHENOL [HSDB], 4-06-00-03164 (Beilstein Handbook Reference), XYLENOL 2,5-DIMETHYLPHENOL [MI], METACRESOL IMPURITY G [EP IMPURITY], GEMFIBROZIL IMPURITY A [EP IMPURITY], 2,5-Dimethylphenol (p-Xylenol), CAS-95-87-4, 25498-21-9, METACRESOL IMPURITY G (EP IMPURITY), GEMFIBROZIL IMPURITY A (EP IMPURITY), pXylenol, 6Methylmcresol, 2,5xylenol, 25-Dimethylphenol, 3,6Dimethylphenol, 3,6Xylenol, 25-Dimethyl-phenol, 1,2,5Xylenol, Phenol, 2,5dimethyl, 1,4Dimethyl2hydroxybenzene, 1Hydroxy2,5dimethylbenzene, SCHEMBL92202, WLN: QR B1 E1, 2,5DMP, CHEMBL192591, 2,5-Dimethylphenol, >=99%, NSC2599, 2,5-Xylenol, >=99%, FG, BCP25858, Tox21_201275, Tox21_300326, STK358774, AKOS000119348, AC-2517, CCG-302495, FX02136, NCGC00091587-01, NCGC00091587-02, NCGC00091587-03, NCGC00254281-01, NCGC00258827-01, BS-42340, DB-027652, D0775, NS00001298, EN300-20194, 2,5-Dimethylphenol 100 microg/mL in Methanol, A25190, E89326, 2,5-Dimethylphenol, PESTANAL(R), analytical standard, Q26840762, F0001-2283, Z104477216, 202-461-5, XYLENOL(2,5-) 1,2,5-Xylenol 1,4-Dimethyl-2-hydroxybenzene 1-Hydroxy-2,5-dimethylbenzene 2,5-dimethyl-pheno |
|---|---|
| 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 | Ccccccc6)O))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in coffee and whisky. Flavouring ingredient. 2,5-Dimethylphenol is found in arabica coffee, alcoholic beverages, and coffee and coffee products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275 |
| Iupac Name | 2,5-dimethylphenol |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Subclass | Xylenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NKTOLZVEWDHZMU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1-Hydroxy-2,5-dimethylbenzene, 1,2,5-Xylenol, 1,4-Dimethyl-2-hydroxybenzene, 2-Hydroxy-p-xylene, 2,5-Dimethyl phenol, 2,5-Dimethyl-phenol, 2,5-Xylenol, 2,5-Xylenol, 8CI, 2,5'-Xylenol, 3,6-Dimethylphenol, 3,6-Xylenol, 6-Methyl-m-cresol, FEMA 3595, Hydroxy-p-xylene, p-2-Xylenol, P-xylenol, Phenol, 2,5-dimethyl-, 25-Dimethylphenol, 25-Dimethyl-phenol, 2,5-Xylenol, 8ci, 2-Hydroxy-P-xylene, Hydroxy-P-xylene, P-2-Xylenol, P-Xylenol, 2,5-dimethylphenol, 2,5-xylenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 2,5-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/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3 |
| Smiles | CC1=CC(=C(C=C1)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | p-Xylenols |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492