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Carvacryl methyl ether

PubChem CID: 80790

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Compound Synonyms Carvacrol methyl ether, 6379-73-3, Carvacryl methyl ether, Methyl carvacryl ether, methylcarvacrol, 5-Isopropyl-2-methylanisole, Methyl carvacrol, 2-methoxy-1-methyl-4-(propan-2-yl)benzene, Ether, carvacryl methyl, p-Cymene, 2-methoxy-, CARVACROLMETHYLETHER, Anisole, 5-isopropyl-2-methyl-, p-Cymene-2-ol methyl ether, O-methylcarvacrol, 2-methoxy-1-methyl-4-propan-2-ylbenzene, 4-ISOPROPYL-2-METHOXY-1-METHYLBENZENE, Benzene, 2-methoxy-1-methyl-4-(1-methylethyl)-, 2-Methoxy-4-(1-methylethyl)toluene, 2-methoxy-p-cymol, VG90I876VI, DTXSID0047400, EINECS 228-959-2, NSC 406512, NSC-406512, AI3-03441, DTXCID8027400, UNII-VG90I876VI, Carvacrol Me ether, MFCD00216689, SCHEMBL358026, CHEMBL464709, Carvacrol methyl ether (Standard), HY-W049970R, Tox21_303748, GS2786, NSC406512, AKOS006241758, HY-W049970, NCGC00357053-01, AS-75825, Carvacrol methyl ether, analytical standard, CAS-6379-73-3, DB-297101, CS-0102932, NS00012739, D76334, EN300-109392, Q27291819, Z54854001, 228-959-2
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 COcccccc6C))))CC)C
Heavy Atom Count 12.0
Classyfire Class Prenol lipids
Description 4-isopropyl-2-methoxy-1-methylbenzene, also known as O-methylcarvacrol, is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 4-isopropyl-2-methoxy-1-methylbenzene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-isopropyl-2-methoxy-1-methylbenzene is a herbal, leafy, and spicy tasting compound and can be found in a number of food items such as common oregano, pepper (spice), winter savory, and summer savory, which makes 4-isopropyl-2-methoxy-1-methylbenzene a potential biomarker for the consumption of these food products.
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
Uniprot Id P05412
Iupac Name 2-methoxy-1-methyl-4-propan-2-ylbenzene
Prediction Hob 0.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.4
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 YVLHTQPPMZOCOW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4545454545454545
Logs -4.249
Rotatable Bond Count 2.0
Logd 3.806
Synonyms 2-Methoxy-4-(1-methylethyl)toluene, 4-Isopropyl-2-methoxy-1-methylbenzene, 5-Isopropyl-2-methylanisole, Anisole, 5-isopropyl-2-methyl-, Benzene, 2-methoxy-1-methyl-4-(1-methylethyl)-, Carvacrol me ether, Carvacrol methyl, Carvacrol methyl ether, Carvacryl methyl ether, Carvacryl methyl oxide, Ether, carvacryl methyl, Methyl carvacrol, Methyl carvacryl ether, Methyl-ether carvacrol, O-methylcarvacrol, p-Cymene-2-ol methyl ether, p-Cymene, 2-methoxy-, O-Methylcarvacrol, carvacrol methyl eter, carvacrol methyl ether, carvacrol, methyl ether, carvacrol-methyl ether, carvacrol-methyl-ether, carvacrolmethyl ether, carvacryl methyl ether, carvacryl methylether, methyl carvacrol, methyl carvacrol+
Esol Class Soluble
Functional Groups cOC
Compound Name Carvacryl methyl ether
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 -3.5029375999999997
Inchi InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3
Smiles CC1=C(C=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

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  • 10. Outgoing r'ship FOUND_IN to/from Amelanchier Vulgaris (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Amomum Subulatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998090)13:5<349::aid-ffj758>3.0.co;2-o
  • 12. Outgoing r'ship FOUND_IN to/from Anchusa Officinalis (Plant) Rel Props:Reference:
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  • 17. 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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  • 20. Outgoing r'ship FOUND_IN to/from Armoracia Rusticana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068
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  • 41. Outgoing r'ship FOUND_IN to/from Buddleja Officinalis (Plant) Rel Props:Reference:
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  • 43. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
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  • 47. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514
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  • 54. Outgoing r'ship FOUND_IN to/from Corydalis Montana (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764209
  • 56. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1045993
  • 57. Outgoing r'ship FOUND_IN to/from Cubela Officinalis (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Cunninghamia Lanceolata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1685
  • 59. Outgoing r'ship FOUND_IN to/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1676
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  • 61. Outgoing r'ship FOUND_IN to/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060308
  • 62. Outgoing r'ship FOUND_IN to/from Curcuma Montana (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Diospyros Montana (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712088
  • 66. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Euphrasia Vulgaris (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Reference:
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  • 70. Outgoing r'ship FOUND_IN to/from Ferula Oopoda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643937
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  • 74. Outgoing r'ship FOUND_IN to/from Galipea Officinalis (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Gendarussa Vulgaris (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Geranium Wallichianum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10552723
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  • 90. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001
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  • 115. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914
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  • 119. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 139. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
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  • 145. Outgoing r'ship FOUND_IN to/from Pueraria Montana (Plant) Rel Props:Reference:
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  • 148. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167
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  • 150. Outgoing r'ship FOUND_IN to/from Rubus Ulmifolius (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699766
  • 151. Outgoing r'ship FOUND_IN to/from Ruta Montana (Plant) Rel Props:Reference:
  • 152. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 153. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914
  • 154. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 155. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 156. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
  • 157. Outgoing r'ship FOUND_IN to/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697907
  • 158. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
  • 159. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
  • 160. Outgoing r'ship FOUND_IN to/from Satureja Atropatana (Plant) Rel Props:Reference:
  • 161. Outgoing r'ship FOUND_IN to/from Satureja Cuneifolia (Plant) Rel Props:Reference:
  • 162. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 163. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 164. Outgoing r'ship FOUND_IN to/from Satureja Odora (Plant) Rel Props:Reference:
  • 165. Outgoing r'ship FOUND_IN to/from Satureja Thymbra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1489
  • 166. Outgoing r'ship FOUND_IN to/from Satureja Vulgaris (Plant) Rel Props:Reference:
  • 167. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
  • 168. Outgoing r'ship FOUND_IN to/from Selinum Vaginatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1543030
  • 169. Outgoing r'ship FOUND_IN to/from Senecio Vulgaris (Plant) Rel Props:Reference:
  • 170. Outgoing r'ship FOUND_IN to/from Senna Montana (Plant) Rel Props:Reference:
  • 171. Outgoing r'ship FOUND_IN to/from Silene Vulgaris (Plant) Rel Props:Reference:
  • 172. Outgoing r'ship FOUND_IN to/from Spartium Junceum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698800
  • 173. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
  • 174. Outgoing r'ship FOUND_IN to/from Syringa Vulgaris (Plant) Rel Props:Reference:
  • 175. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644017
  • 176. Outgoing r'ship FOUND_IN to/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659
  • 177. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935065
  • 178. Outgoing r'ship FOUND_IN to/from Thuja Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698189
  • 179. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884774
  • 180. Outgoing r'ship FOUND_IN to/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1489
  • 181. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 182. Outgoing r'ship FOUND_IN to/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854498
  • 183. Outgoing r'ship FOUND_IN to/from Thymus Linearis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935071
  • 184. Outgoing r'ship FOUND_IN to/from Thymus Magnus (Plant) Rel Props:Reference:
  • 185. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 186. Outgoing r'ship FOUND_IN to/from Thymus Piperella (Plant) Rel Props:Reference:
  • 187. Outgoing r'ship FOUND_IN to/from Thymus Praecox (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700624
  • 188. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884773
  • 189. Outgoing r'ship FOUND_IN to/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 190. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068
  • 191. Outgoing r'ship FOUND_IN to/from Thymus Transcaucasicus (Plant) Rel Props:Reference:
  • 192. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 193. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Reference:
  • 194. Outgoing r'ship FOUND_IN to/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643983
  • 195. Outgoing r'ship FOUND_IN to/from Utricularia Vulgaris (Plant) Rel Props:Reference:
  • 196. Outgoing r'ship FOUND_IN to/from Valeriana Amurensis (Plant) Rel Props:Reference:
  • 197. Outgoing r'ship FOUND_IN to/from Valeriana Cardamines (Plant) Rel Props:Reference:
  • 198. Outgoing r'ship FOUND_IN to/from Valeriana Dubia (Plant) Rel Props:Reference:
  • 199. Outgoing r'ship FOUND_IN to/from Valeriana Fedtschenkoi (Plant) Rel Props:Reference:
  • 200. Outgoing r'ship FOUND_IN to/from Valeriana Hardwickii (Plant) Rel Props:Reference:
  • 201. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4
  • 202. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansii (Plant) Rel Props:Reference:
  • 203. Outgoing r'ship FOUND_IN to/from Valeriana Laxiflora (Plant) Rel Props:Reference:
  • 204. Outgoing r'ship FOUND_IN to/from Valeriana Leschenaultia (Plant) Rel Props:Reference:
  • 205. Outgoing r'ship FOUND_IN to/from Valeriana Microphylla (Plant) Rel Props:Reference:
  • 206. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 207. Outgoing r'ship FOUND_IN to/from Valeriana Wallichii (Plant) Rel Props:Reference:
  • 208. Outgoing r'ship FOUND_IN to/from Valeriana Wolgensis (Plant) Rel Props:Reference:
  • 209. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:
  • 210. Outgoing r'ship FOUND_IN to/from Vernicia Montana (Plant) Rel Props:Reference:
  • 211. Outgoing r'ship FOUND_IN to/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<373::aid-ffj923>3.0.co;2-9
  • 212. Outgoing r'ship FOUND_IN to/from Zingiber Chrysanthum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698113
  • 213. Outgoing r'ship FOUND_IN to/from Zizyphus Vulgaris (Plant) Rel Props:Reference:
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