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Mesitylene

PubChem CID: 7947

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Compound Synonyms MESITYLENE, 1,3,5-Trimethylbenzene, 108-67-8, sym-Trimethylbenzene, 3,5-Dimethyltoluene, Fleet-X, Trimethylbenzol, Benzene, 1,3,5-trimethyl-, s-Trimethylbenzene, 2,4,6-trimethylbenzene, NSC 9273, Trimethylbenzene, 1,3,5-, HSDB 92, 1,3,5-trimethyl-benzene, EINECS 203-604-4, UNII-887L18KQ6X, CCRIS 8147, DTXSID6026797, CHEBI:34833, AI3-23973, 887L18KQ6X, NSC-9273, DTXCID506797, EC 203-604-4, CAS-108-67-8, UN2325, Symmetrical trimethylbenzene, Mesitylene, 98%, MFCD00008538, MESITELENE, MESITYLENE [MI], MESITYLENE [HSDB], 1,3, 5-Trimethylbenzene, (3,5-dimethylphenyl)methyl, BIDD:ER0286, Mesitylene (ACD/Name 4.0), Mesitylene, analytical standard, CHEMBL1797281, WLN: 1R C1 E1, Mesitylene, reagent grade, 97%, NSC9273, BENZENE,1,3,5-TRIMETHYL, DTXSID601311725, STR03436, Tox21_201452, Tox21_300341, STL268905, 1,3,5-Trimethylbenzene (Mesitylene), AKOS000120144, Mesitylene, purum, >=98.0% (GC), UN 2325, NCGC00247999-01, NCGC00247999-02, NCGC00254430-01, NCGC00259003-01, NS00004224, S0658, T0470, EN300-19371, A801911, Q425161, 1,3,5-Trimethylbenzene [UN2325] [Flammable liquid], F0001-0175, Mesitylene, certified reference material, TraceCERT(R), Z104473654, InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H, 19121-63-2, 203-604-4
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 CcccC)ccc6)C
Heavy Atom Count 9.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 55.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,3,5-trimethylbenzene
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.4
Superclass Benzenoids
Gsk 4 400 Rule True
Molecular Formula C9H12
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key AUHZEENZYGFFBQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -3.465
Rotatable Bond Count 0.0
State Liquid
Logd 3.578
Synonyms 3,5-Dimethyltoluene, S-Trimethylbenzene, Sym-trimethylbenzene, 1,3,5-Trimethylbenzene, 1,3, 5-Trimethylbenzene, 1,3,5-Trimethyl-benzene, 1,3,5-Trimethylbenzene (mesitylene), 2,4,6-Trimethylbenzene, Fleet-X, Mesitylene (acd/name 4.0), TMB, Trimethylbenzol, Mesitylene, 1,3,5-trimethyl benzene, 1,3,5-trimethyl-benzene, 1,3,5-trimethylbenzene, mesitilene, mesitylene
Esol Class Soluble
Compound Name Mesitylene
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 -3.233142333333333
Inchi InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
Smiles CC1=CC(=CC(=C1)C)C
Nring 1.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzene and substituted derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Scholaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699714
  • 2. Outgoing r'ship FOUND_IN to/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407
  • 3. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525
  • 5. Outgoing r'ship FOUND_IN to/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975
  • 6. Outgoing r'ship FOUND_IN to/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1178182
  • 7. Outgoing r'ship FOUND_IN to/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643871
  • 8. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700146
  • 10. Outgoing r'ship FOUND_IN to/from Crateva Religiosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715
  • 11. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451
  • 13. Outgoing r'ship FOUND_IN to/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451
  • 14. Outgoing r'ship FOUND_IN to/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643612
  • 15. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712088
  • 16. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884759
  • 17. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 18. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698345
  • 19. Outgoing r'ship FOUND_IN to/from Laggera Aurita (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715
  • 20. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700111
  • 21. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699376
  • 22. Outgoing r'ship FOUND_IN to/from Passiflora Foetida (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715
  • 23. Outgoing r'ship FOUND_IN to/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226
  • 24. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167
  • 25. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700019
  • 26. Outgoing r'ship FOUND_IN to/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697907
  • 27. Outgoing r'ship FOUND_IN to/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232608
  • 28. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1632228
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