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1,2-Dihydro-1,1,6-trimethylnaphthalene

PubChem CID: 121677

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Compound Synonyms 1,1,6-Trimethyl-1,2-dihydronaphthalene, 30364-38-6, Dehydro-ar-ionene, 1,2-Dihydro-1,1,6-trimethylnaphthalene, Naphthalene, 1,2-dihydro-1,1,6-trimethyl-, 1,1,6-trimethyl-2H-naphthalene, EINECS 250-150-8, 01HD1KNX99, DTXSID30184443, 1,1,6-Trimethyl-1,2-dihydro-naphthalene, 1,2-Dihydro-1,1,6-trimethylnaphthalene (>80%), UNII-01HD1KNX99, TDN compound, 3,4-Dehydroionene, MFCD07438046, CHEBI:89773, DTXCID40106934, AKOS006286101, Napthalene,1,2,diydro-1,1,6-trimethyl, 1,2-Dihydro-1,1,6-trimethyl-naphthalene, DB-081441, NS00022016, C74559, EN300-7517667, Q27161959, 1,2-Dihydro-1,1,6-trimethylnaphthalene (>80per cent), 250-150-8
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCCC2C1
Deep Smiles Ccccccc6)C=CCC6C)C
Heavy Atom Count 13.0
Classyfire Class Naphthalenes
Description Isolated from strawberry oil, peaches, tobacco and wines. Component of wine off-flavour on ageing. 1,2-Dihydro-1,1,6-trimethylnaphthalene is found in alcoholic beverages and fruits.
Scaffold Graph Node Level C1CCC2CCCCC2C1
Isotope Atom Count 0.0
Molecular Complexity 212.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,1,6-trimethyl-2H-naphthalene
Prediction Hob 1.0
Class Naphthalenes
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 4.2
Superclass Benzenoids
Gsk 4 400 Rule True
Molecular Formula C13H16
Scaffold Graph Node Bond Level C1=Cc2ccccc2CC1
Prediction Swissadme 0.0
Inchi Key RTUMCNDCAVLXEP-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3846153846153846
Rotatable Bond Count 0.0
Synonyms 1,1,6-Trimethyl-1,2-dihydro-naphthalene, 1,1,6-Trimethyl-1,2-dihydronaphthalene, 1,1,6-Trimethyl-2H-naphthalene, 1,2-Dihydro-1,5,8-trimethylnaphthalene, 1,5,8-Trimethyl-1,2-dihydronaphthalene, 3,4-Dehydroionene, Dehydro-AR-ionene, Napthalene,1,2,diydro-1,1,6-trimethyl, TDN, 1,2-dihydro-1,5,8-Trimethylnaphthalene, dehydro-AR-ionene, TDN Compound, 1,1,6-trimethyl-1,2-dihydronaphthalene, 1,2-dihydro-1,1,6-trimethyl naphthalene, 1,2-dihydro-1,1,6-trimethyl-naphthalene, 1,2-dihydro-1,1,6-trimethylnaphthalene, 1,2-dihydro-1,1,6-trimethylnaphthalene (dehydro-ar-ionene), dehydro-ar-ionene
Esol Class Soluble
Functional Groups cC=CC
Compound Name 1,2-Dihydro-1,1,6-trimethylnaphthalene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 172.125
Formal Charge 0.0
Monoisotopic Mass 172.125
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 172.27
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.9271186615384615
Inchi InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3
Smiles CC1=CC2=C(C=C1)C(CC=C2)(C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Naphthalenes

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Adunca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adiantum Lunulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.1002/cbdv.201300409
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.1016/j.bse.2011.12.017
  • 6. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Assoana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Astragalus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Calostephane Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Caragana Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758
  • 13. Outgoing r'ship FOUND_IN to/from Cotyledon Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:ISBN:9788172362133
  • 15. Outgoing r'ship FOUND_IN to/from Dumortiera Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 17. Outgoing r'ship FOUND_IN to/from Eucalyptus Melliodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Garcinia Atroviridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3118
  • 19. Outgoing r'ship FOUND_IN to/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Goniothalamus Malayanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Hedysarum Connatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Helipterum Roseum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Hibiscus Surattensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.860410
  • 24. Outgoing r'ship FOUND_IN to/from Hypericum Laricifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Ipomoea Digitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.974077
  • 27. Outgoing r'ship FOUND_IN to/from Lepisorus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lysimachia Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Marrubium Anisodon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Naucleopsis Ternstroemiiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Pelargonium Reniforme (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<209::aid-ffj731>3.0.co;2-u
  • 34. Outgoing r'ship FOUND_IN to/from Peltostigma Guatemalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Phoebe Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201
  • 37. Outgoing r'ship FOUND_IN to/from Premna Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
  • 40. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895213
  • 41. Outgoing r'ship FOUND_IN to/from Rumex Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Salvia Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Solanum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343
  • 47. Outgoing r'ship FOUND_IN to/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
  • 50. Outgoing r'ship FOUND_IN to/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Viguiera Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Wikstroemia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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