2,3-Dimethylphenol
PubChem CID: 10687
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| Compound Synonyms | 2,3-DIMETHYLPHENOL, 526-75-0, 2,3-Xylenol, 1-Hydroxy-2,3-dimethylbenzene, Dimethylphenol, 1300-71-6, Phenol, 2,3-dimethyl-, o-Xylenol, Vic-o-Xylenol, Phenol, dimethyl-, o-3-Xylenol, Xyellenol 100, 3-Hydroxyl-o-xylene, 2,3-Dimethyl phenol, NSC 62011, HSDB 5676, Benzene, 1,2-dimethyl-3-hydroxy-, EINECS 208-395-3, UNII-RLF9YS3586, BRN 1906267, CCRIS 8897, RLF9YS3586, DTXSID6025143, 1,2,3-Xylenol, MFCD00002227, NSC-62011, UN 2261 (Salt/Mix), DIMETHYLPHENOL, 2,3-, DTXCID105143, 1,2-Dimethyl-3-hydroxybenzene, CHEMBL1490403, XYLENOL 2,3-DIMETHYLPHENOL, 2,3-DIMETHYLPHENOL [HSDB], 4-06-00-03096 (Beilstein Handbook Reference), XYLENOL 2,3-DIMETHYLPHENOL [MI], METACRESOL IMPURITY I [EP IMPURITY], CAS-526-75-0, METACRESOL IMPURITY I (EP IMPURITY), oXylenol, VicoXylenol, o3Xylenol, 2,3Xylenol, 2,3-Dicresol, 3-Hydroxy-O-xylene, 2,3-dimethyl-phenol, Phenol, 2,3dimethyl, 1Hydroxy2,3dimethylbenzene, SCHEMBL3498, 2,3-Dimethylphenol, 99%, MLS002415685, Benzene, 1,2dimethyl3hydroxy, WLN: QR B1 C1, CHEBI:228969, HMS2267B21, NSC62011, STR02184, Tox21_201831, Tox21_303513, BDBM50548722, STL194290, AKOS000120730, FH29135, 2,3-Dimethylphenol, analytical standard, 2,3-Dimethylphenol, 3-Hydroxy-2-xylene, NCGC00090804-01, NCGC00090804-02, NCGC00257319-01, NCGC00259380-01, AC-10665, SMR000112054, D0773, NS00002360, EN300-18054, A829199, 2,3-Dimethylphenol, PESTANAL(R), analytical standard, Q26841194, Z57127552, F0001-1358 |
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| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Description | 2,3-dimethylphenol 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-dimethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2,3-dimethylphenol has a chemical, musty, and phenolic taste. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25779, Q13315, Q16236, O95398, O75762 |
| Iupac Name | 2,3-dimethylphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Target Id | NPT524, NPT346 |
| Xlogp | 2.6 |
| Superclass | Benzenoids |
| Subclass | Cresols |
| Molecular Formula | C8H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWBBPBRQALCEIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.435 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.465 |
| Synonyms | 1,2,3-Xylenol, 2,3-Xylenol, 3-Hydroxy-O-xylene, O-3-Xylenol, Vic-O-xylenol |
| Compound Name | 2,3-Dimethylphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.653168733333333 |
| Inchi | InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3 |
| Smiles | CC1=C(C(=CC=C1)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Ortho cresols |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all