1,2-Dimethyl-4-ethylbenzene
PubChem CID: 13629
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| Compound Synonyms | 4-ETHYL-1,2-DIMETHYLBENZENE, 4-Ethyl-o-xylene, 934-80-5, 1,2-Dimethyl-4-ethylbenzene, 2-Methyl-p-ethyltoluene, o-Xylene, 4-ethyl-, Benzene, 4-ethyl-1,2-dimethyl-, 1-ethyl-3,4-dimethylbenzene, S21X4T3N1G, EINECS 213-293-7, NSC 74183, NSC-74183, UNII-S21X4T3N1G, 3,4-Dimethyl-1-ethylbenzene, 1,2-Dimethyl-4-ethyl benzene, DTXSID6061317, 3,4-Dimethylethylbenzene, NSC74183, MFCD00059234, 4-ETHYL O-XYLENE, DTXCID8048864, CHEBI:89727, AKOS006228185, DS-5262, CS-0152518, E0281, NS00039565, C77212, Q27161917 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCcccccc6)C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 4-ethyl-o-xylene, also known as 2-methyl-P-ethyltoluene or 4-ethyl-1,2-dimethylbenzene, is a member of the class of compounds known as O-xylenes. O-xylenes are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. 4-ethyl-o-xylene can be found in corn, which makes 4-ethyl-o-xylene a potential biomarker for the consumption of this food product. 4-ethyl-o-xylene can be found primarily in feces. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethyl-1,2-dimethylbenzene |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Xylenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBUYFICWQNHBCM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -4.297 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 3.909 |
| Synonyms | 1,2-Dimethyl-4-ethylbenzene, 4-Ethyl-1,2-dimethylbenzene, Benzene, 4-ethyl-1,2-dimethyl-, 2-Methyl-p-ethyltoluene, 1,2-dimethyl-4-ethyl-benzene |
| Esol Class | Soluble |
| Compound Name | 1,2-Dimethyl-4-ethylbenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| Gi Absorption | False |
| 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 | -3.8851763999999998 |
| Inchi | InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3 |
| Smiles | CCC1=CC(=C(C=C1)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Xylenes |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all