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2-Isopropyl-5-methylanisole

PubChem CID: 14104

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Compound Synonyms 2-Isopropyl-5-methylanisole, 1076-56-8, Thymol methyl ether, O-Methylthymol, Thymyl methyl ether, 1-Isopropyl-2-methoxy-4-methylbenzene, Methyl thymyl ether, 3-Methoxy-p-cymene, 4-Isopropyl-3-methoxytoluene, Methyl thymol ether, Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-, Methylthymol, o-, ANISOLE, 2-ISOPROPYL-5-METHYL-, 2-methoxy-4-methyl-1-propan-2-ylbenzene, 1-Methyl-3-methoxy-4-isopropylbenzene, Benzene,2-methoxy-4-methyl-1-(1-methylethyl)-, FEMA No. 3436, methylthymol, 2-methoxy-4-methyl-1-(propan-2-yl)benzene, 2-Methoxy-4-methyl-1-(1-methylethyl)benzene, Thymol methyl, thymol Me ether, EINECS 214-063-9, NSC 404221, BRN 2042889, VTE0C4390U, DTXSID5047617, AI3-03431, NSC-404221, 3-METHOXY-PARA-CYMENE, DTXCID3027617, 4-06-00-03335 (Beilstein Handbook Reference), 2-ISO PROPYL-5-METHYLANISOLE, 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE [FHFI], UNII-VTE0C4390U, thymyl methyl oxide, Methyl THYMYL oxide, starbld0009587, Thymol derivative, 21, Fema3436, :2-Isopropyl-5-methylanisole, SCHEMBL196752, 2-Isopropyl-5-methyl-Anisole, CHEMBL2424841, CHEBI:167336, BDBM248170, Tox21_302575, MFCD01674973, NSC404221, AKOS015914183, Thymol methyl ether (= methyl thymol), NCGC00256877-01, FI165989, LS-13985, CAS-1076-56-8, CS-0335474, I0996, NS00012741, 1-Methyl-3-methoxy-4-isopropylbenzene, 98%, 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE, 2-Methoxy-4-methyl-1-(1-methylethyl)-Benzene, D91215, Q27292012, 1-Isopropyl-2-methoxy-4-methylbenzene, analytical standard, 214-063-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 9.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Menthane monoterpenoids
Deep Smiles COcccC)ccc6CC)C
Heavy Atom Count 12.0
Classyfire Class Prenol lipids
Description Naturally occurring, e.g. in oil of sea fennel (Crithmum maritimum) and Citrus subspecies Thymol methyl ether is found in many foods, some of which are lime, sweet basil, pot marjoram, and herbs and spices.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 131.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-methoxy-4-methyl-1-propan-2-ylbenzene
Prediction Hob 0.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.8
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C11H16O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key LSQXNMXDFRRDSJ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4545454545454545
Logs -3.828
Rotatable Bond Count 2.0
Logd 3.87
Synonyms 1-Isopropyl-2-methoxy-4-methylbenzene, 1-Methyl-3-methoxy-4-isopropylbenzene, 2-Isopropyl-5-methyl-anisole, 2-Isopropyl-5-methylanisole, 2-Methoxy-4-methyl-1-(1-methylethyl)-benzene, 2-Methoxy-4-methyl-1-(1-methylethyl)benzene, 3-Methoxy-p-cymene, 4-Isopropyl-3-methoxytoluene, 4-methoxyphenylglyoxal, Anisole, 2-isopropyl-5-methyl-, Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-, Methyl thymol ether, Methyl THYMYL ether, Methyl THYMYL oxide, Methylthymol, Methylthymol, o-, O-methylthymol, Thymol me ether, Thymol methyl, Thymol methyl ether, Thymol methyl ether (= methyl thymol), Thymyl methyl ether, THYMYL methyl oxide, 3-Methoxy-P-cymene, 4-Methoxyphenylglyoxal, Methyl thymyl ether, Methyl thymyl oxide, O-Methylthymol, methyl thymyl ether, o-methylthymol, thymol (methyl ether), thymol methyl eter, thymol methyl ether, thymol methyl ether a, thymol methyl ether*, thymol methylether, thymol,methyl ether, thymol-methyl ether, thymolmethylether, thymyl methyl ether, thymyl methylether
Esol Class Soluble
Functional Groups cOC
Compound Name 2-Isopropyl-5-methylanisole
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 164.12
Formal Charge 0.0
Monoisotopic Mass 164.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 164.24
Gi Absorption True
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 -3.4588375999999994
Inchi InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
Smiles CC1=CC(=C(C=C1)C(C)C)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aromatic monoterpenoids
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q
  • 4. Outgoing r'ship FOUND_IN to/from Aconitum Gymnandrum (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-016-1818-x
  • 5. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:https://doi.org/10.1111/jicd.12123
  • 9. Outgoing r'ship FOUND_IN to/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1010044
  • 10. Outgoing r'ship FOUND_IN to/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1374216
  • 11. Outgoing r'ship FOUND_IN to/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1336119
  • 13. Outgoing r'ship FOUND_IN to/from Anthriscus Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1016/j.sajb.2019.07.031
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  • 19. Outgoing r'ship FOUND_IN to/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Astilbe Odontophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 25. Outgoing r'ship FOUND_IN to/from Barbarea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Blumea Lacera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040208
  • 28. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1564381
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  • 36. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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  • 44. Outgoing r'ship FOUND_IN to/from Cryptocarya Triplinervis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 50. Outgoing r'ship FOUND_IN to/from Durio Kutejensis (Plant) Rel Props:Source_db:npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 53. Outgoing r'ship FOUND_IN to/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Euphorbia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Ferula Oopoda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643937
  • 56. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Gnetum Montanum (Plant) Rel Props:Source_db:npass_chem_all
  • 59. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 61. Outgoing r'ship FOUND_IN to/from Hydnocarpus Venenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 62. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 76. Outgoing r'ship FOUND_IN to/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 77. Outgoing r'ship FOUND_IN to/from Lycopodium Casuarinoides (Plant) Rel Props:Source_db:npass_chem_all
  • 78. Outgoing r'ship FOUND_IN to/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 79. Outgoing r'ship FOUND_IN to/from Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 87. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 95. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 99. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 100. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 101. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 102. Outgoing r'ship FOUND_IN to/from Phaulopsis Imbricata (Plant) Rel Props:Source_db:npass_chem_all
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  • 107. Outgoing r'ship FOUND_IN to/from Rhodiola Quadrifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 108. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643423
  • 109. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 110. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 111. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.922508
  • 112. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643720
  • 113. Outgoing r'ship FOUND_IN to/from Satureja Thymbra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1489
  • 114. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 115. Outgoing r'ship FOUND_IN to/from Selinum Vaginatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.905873
  • 116. Outgoing r'ship FOUND_IN to/from Senegalia Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 117. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 118. Outgoing r'ship FOUND_IN to/from Seseli Libanotis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1722
  • 119. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 120. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 121. Outgoing r'ship FOUND_IN to/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698865
  • 122. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935065
  • 123. Outgoing r'ship FOUND_IN to/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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