3,4-Dimethoxytoluene
PubChem CID: 68126
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| Compound Synonyms | 3,4-Dimethoxytoluene, 494-99-5, 1,2-Dimethoxy-4-methylbenzene, Homoveratrole, 4-Methylveratrole, Benzene, 1,2-dimethoxy-4-methyl-, 4-Methylveratrol, 4-Methyl-1,2-dimethoxybenzene, Toluene, 3,4-dimethoxy-, NSC 7378, UNII-349X0G2SSF, MFCD00016651, 349X0G2SSF, Veratrole, 4-methyl-, 3,4-dimethoxy-toluene, NSC-7378, EINECS 207-796-0, CHEMBL273904, DTXSID8060088, 4-METHYLCATECHOL DIMETHYL ETHER, 3,?4-?Dimethoxytoluene, 1,2-Dimethoxy-4-methyl-benzene, 4Methylveratrol, 4Methylveratrole, 4 -methylveratrole, 3.4-dimethoxytoluene, Toluene,4-dimethoxy-, Toluene, 3,4dimethoxy, 4Methyl1,2dimethoxybenzene, SCHEMBL12518, 3,4-Dimethoxytoluene, 96%, Benzene, 1,2dimethoxy4methyl, Benzene,2-dimethoxy-4-methyl-, DTXCID3040691, Toluene, 3,4dimethoxy (8CI), NSC7378, AC8401, BDBM50008536, AKOS000120780, CS-W018091, FD71359, AS-15527, SY012769, DB-021933, D1986, NS00022236, EN300-16175, Q27256350, Z54180242, Homoveratrole, 4-Methylveratrole, 4-Methyl 1,2-dimethoxybenzene, 207-796-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccC)ccc6OC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 1,2-dimethoxy-4-methylbenzene is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1,2-dimethoxy-4-methylbenzene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-dimethoxy-4-methylbenzene can be found in tea, which makes 1,2-dimethoxy-4-methylbenzene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303 |
| Iupac Name | 1,2-dimethoxy-4-methylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT204 |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYPMBQZAVBFUIZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.299 |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Logd | 2.385 |
| Synonyms | 1,2-Dimethoxy-4-methyl-benzene, 1,2-Dimethoxy-4-methyl-benzene (4-methylveratrol), 1,2-Dimethoxy-4-methylbenzene, 9CI, 3, 4-Dimethoxytoluene, 3,4-Dimethoxytoluene, 3,4-Dimethoxytoluene, 8CI, 4-Methyl-1,2-dimethoxybenzene, 4-Methylveratrol, 4-Methylveratrole, Benzene, 1,2-dimethoxy-4-methyl-, Homoveratrole, Methyl veratrol, Toluene, 3, 4-dimethoxy-, Toluene, 3,4-dimethoxy-, Toluene, 3,4-dimethoxy- (8CI), 1,2-Dimethoxy-4-methylbenzene, 3, 4-dimethoxytoluene, 3,4-dimethoxytoluene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 3,4-Dimethoxytoluene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| 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 | -2.1955329636363636 |
| Inchi | InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3 |
| Smiles | CC1=CC(=C(C=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dimethoxybenzenes |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165 - 3. Outgoing r'ship
FOUND_INto/from Handroanthus Impetiginosus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1345 - 4. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Picea Abies (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699244