Trimethylbenzene
PubChem CID: 10686
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| Compound Synonyms | 1,2,3-TRIMETHYLBENZENE, 526-73-8, Hemimellitene, Trimethylbenzene, Hemellitol, Hemimellitol, Benzene, 1,2,3-trimethyl-, 25551-13-7, ZK4R7UPH6R, 1,2,3-trimethyl-benzene, DTXSID8047769, CHEBI:34037, NSC-5167, 1,3-Trimethylbenzene, Hemimellitene, 90.5%, Benzene,2,3-trimethyl-, Trimethyl benzene, 1,2,3-Trimethylbenzene 100 microg/mL in Methanol, WLN: 1R B1 C1, 1,3-Trimethylbenzene, 90.5%, TRIMETHYLBENZENES, 1,2,3-Trimethylbenzene (>90%), HSDB 6830, NSC 5167, 1,2,3-Trimethylbenzene, 90.5%, EINECS 208-394-8, EINECS 247-099-9, UNII-ZK4R7UPH6R, BRN 1903410, Trimethylbenzene, 1,2,3-, CCRIS 8145, UNII-A3F3279Q14, HSDB 7551, Benzene, 1,2,3-trimethyl-, 1,2,3-Trimethylbenzene, Hemimellitene, Hemimellitol, NSC 5167, NSC 65599, MFCD00008520, 1,2,3-TrimethyIbenzene, HEMIMELLITENE [HSDB], 4-05-00-01007 (Beilstein Handbook Reference), BIDD:ER0517, CHEMBL1797279, DTXCID7027750, DTXSID6049808, CHEBI:38641, NSC5167, 1,2,3-TRIMETHYL BENZENE, NSC65599, Tox21_303868, NSC-65599, AKOS009031505, 1,2,3-Trimethylbenzene (>90per cent), NCGC00357131-01, CAS-526-73-8, FT153715, DB-246429, 1,2,3-Trimethylbenzene, analytical standard, NS00010824, T0468, EN300-19373, 1,2,3-Trimethylbenzene, technical grade, 90%, A829196, Q4352416, F0001-1357, Z104473658, trimethylarsenic dibromide, 1,2,3-Trimethylbenzene, Hemimellitene, InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H |
|---|---|
| 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 | CccC)cccc6C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Hemimellitene, also known as hemellitol or 123-trimethylbenzene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Hemimellitene can be found in black walnut and corn, which makes hemimellitene a potential biomarker for the consumption of these food products. Hemimellitene can be found primarily in feces and saliva. Hemimellitene exists in all eukaryotes, ranging from yeast to humans. Hemimellitene is an organic compound with the chemical formula C6H3(CH3)3. Classified as an aromatic hydrocarbon, it is a flammable colorless liquid. It is nearly insoluble in water but soluble in organic solvents. It occurs naturally in coal tar and petroleum. It is one of the three isomers of trimethylbenzene. It is used in jet fuel, mixed with other hydrocarbons, to prevent the formation of solid particles which might damage the engine . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3-trimethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYGHSUNMUKGBRK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Synonyms | 1,2,3-Trimethylbenzene, Benzene, 1,2,3-trimethyl-, Hemellitol, Hemimellitol, Hemimellitene, 1,2,3- trimethyl benzene, 1,2,3-trimethyibenzene, 1,2,3-trimethyl-benzene, 1,2,3-trimethylbenzene, benzene,1,2,3-trimethyl, hemimellitene |
| Esol Class | Soluble |
| Compound Name | Trimethylbenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 120.19 |
| 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 | -3.384342333333333 |
| Inchi | InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3 |
| Smiles | CC1=C(C(=CC=C1)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006 - 20. Outgoing r'ship
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