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Cyclohexane

PubChem CID: 8078

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Compound Synonyms CYCLOHEXANE, 110-82-7, Hexamethylene, Hexahydrobenzene, Hexanaphthene, Cyclohexan, Cykloheksan, Benzene, hexahydro-, Cicloesano, Cyclohexaan, Benzenehexahydride, Ciclohexano, RCRA waste number U056, Acid red 300, Caswell No. 269, hexahydro-Benzene, HSDB 60, CCRIS 3928, cyclo-hexane, NSC 406835, EINECS 203-806-2, UNII-48K5MKG32S, EPA Pesticide Chemical Code 025901, NSC-406835, 48K5MKG32S, DTXSID4021923, CHEBI:29005, AI3-08222, MFCD00003814, 12217-02-6, UN1145, DTXCID701923, EC 203-806-2, Cyclohexane, HPLC Grade, CYCLOHEXANE (MART.), CYCLOHEXANE [MART.], Cyclohexaan [Dutch], Cyclohexan [German], Cicloesano [Italian], Cykloheksan [Polish], Cyclohexane, ACS reagent, >=99%, Cyclohexane, for HPLC, >=99.7%, Benzene hexahydride, RCRA waste no. U056, cylcohexane, cylohexane, Zyklohexan, Cyclohexane HPLC grade, Cyclohexane, for HPLC, Cyclohexane, ACS Grade, CYCLOHEXANE [MI], CYCLOHEXANE [FCC], CYCLOHEXANE [HSDB], bmse000545, WLN: L6TJ, CYCLOHEXANE [USP-RS], ghl.PD_Mitscher_leg0.242, Cyclohexane, LR, >=99%, CHEMBL15980, Cyclohexane, JIS special grade, Cyclohexane, analytical standard, Cyclohexane, p.a., 99.0%, Cyclohexane [for HPLC Solvent], Cyclohexane, anhydrous, 99.5%, Cyclohexane, AR, >=99.5%, DTXSID70185595, BCP08072, Tox21_201087, NSC406835, STL283116, Cyclohexane, for HPLC, >=99.9%, AKOS000119975, Cyclohexane, HPLC grade, >=99.9%, UN 1145, Cyclohexane 2000 microg/mL in Methanol, NCGC00248918-01, NCGC00258639-01, CAS-110-82-7, Cyclohexane, puriss., >=99.5% (GC), Cyclohexane, SAJ first grade, >=99.0%, Cyclohexane, Laboratory Reagent, >=99.8%, Cyclohexane, p.a., ACS reagent, 99.0%, Cyclohexane [UN1145] [Flammable liquid], Cyclohexane, UV HPLC spectroscopic, 99.5%, NS00003725, Cyclohexane, ACS spectrophotometric grade, >=99%, Q211433, InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H, Cyclohexane, HPLC UV/IR isocratic grade, min. 99.9%, Cyclohexane, puriss. p.a., ACS reagent, >=99.5% (GC), ASTM Method D5191 Vapor Pressure - 22.5 kPa (3.26 psi), Cyclohexane, Pharmaceutical Secondary Standard, Certified Reference Material, 203-806-2
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
Np Classifier Class Lactones
Deep Smiles CCCCCC6
Heavy Atom Count 6.0
Classyfire Class Saturated hydrocarbons
Description Diluent in colour additive mixtures for food use. Cyclohexane is found in kohlrabi.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Cycloalkanes
Isotope Atom Count 0.0
Molecular Complexity 15.5
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P07477, n.a.
Iupac Name cyclohexane
Prediction Hob 1.0
Class Alkanes
Veber Rule True
Classyfire Superclass Hydrocarbons
Xlogp 3.4
Superclass Hydrocarbons
Subclass Cycloalkanes
Gsk 4 400 Rule True
Molecular Formula C6H12
Scaffold Graph Node Bond Level C1CCCCC1
Prediction Swissadme 0.0
Inchi Key XDTMQSROBMDMFD-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -3.25
Rotatable Bond Count 0.0
State Liquid
Logd 2.587
Synonyms Benzene, hexahydro-, Cyclohexan, hexahydro-Benzene, Hexahydrobenzene, Hexamethylene, Hexanaphthene, cyclohexane, cyclohohexene
Substituent Name Cycloalkane, Aliphatic homomonocyclic compound
Esol Class Soluble
Compound Name Cyclohexane
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 84.0939
Formal Charge 0.0
Monoisotopic Mass 84.0939
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 84.16
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.5290044
Inchi InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
Smiles C1CCCCC1
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Cycloalkanes
Np Classifier Superclass Fatty esters

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  • 2. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698120
  • 9. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Helichrysum Odoratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698235
  • 18. Outgoing r'ship FOUND_IN to/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643833
  • 19. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:ISBN:9788190648912
  • 20. Outgoing r'ship FOUND_IN to/from Pogostemon Heyneanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643833
  • 21. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167
  • 22. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360
  • 23. Outgoing r'ship FOUND_IN to/from Scorzonera Hispanica (Plant) Rel Props:Reference:ISBN:9788172363093
  • 24. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643816
  • 27. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643549
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