p-Menthan-3-one
PubChem CID: 6986
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| Compound Synonyms | 10458-14-7, p-Menthan-3-one, 2-Isopropyl-5-methylcyclohexanone, MENTHONE, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, 5-methyl-2-propan-2-ylcyclohexan-1-one, 491-07-6, 89-80-5, DL-Menthone, p-Menthanone, 5-Methyl-2-(1-methylethyl)cyclohexanone, 5-Methyl-2-(isopropylcyclo)hexanone, NSC 113134, CHEBI:36742, NSC9280, 5-methyl-2-(propan-2-yl)cyclohexan-1-one, 5-Methyl-2-(isopropyl)cyclohexanone, EINECS 233-944-9, NSC113134, 2-Isopropyl-5-methyl-cyclohexanone, (+/-)-isomenthone, 5-methyl-2-(propan-2-yl)cyclohexanone, DTXSID80859154, MFCD00001634, MFCD00062998, a menthone, Menthone (Mixture of Diastereomers), 3-p-menthanone, p-Menthan-3-one, 5-Methyl-2-(1-methylethyl)cyclohexanone, 2-Isopropyl-5-methylcyclohexanone, NCGC00095606-01, p-Menthan-3-one, (1S,4S)-(-)-, Menthone (Standard), ISO-MENTHONE, (+)-Isomenthone 100 microg/mL in Acetonitrile, rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S-cis)-, SCHEMBL21710, Menthone, analytical standard, CHEMBL1719455, CHEBI:36503, HY-N2381R, DTXCID00209894, 5-Methyl-2-isopropylcyclohexanone, rel-(1R,4S)-p-menthan-3-one, BAA19631, HY-N2381, NSC-9280, PAA07397, BBL028090, s3009, STK803138, AKOS000121372, AKOS016843993, NSC-113134, SB44846, p-Menthan-3-one, (1R,4R)-(+)-, AS-61575, FI163239, SY067260, 2-(1-methylethyl)-5-methyl-cyclohexanone, DB-023475, DB-063347, DB-242466, CS-0022560, M0513, NS00008544, EN300-16640, E70428, trans-5-methyl-2-(1-methylethyl)cyclohexanone, CYCLOHEXANONE-5-METHYL- 2-(1-METHYLETHYL), (2R,5S)-rel-5-methyl-2-(1-methylethyl)cyclohexanone, Q27104381, rel-(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone, Z56347247, Cyclohexanone,5-methyl-2-(1-methylethyl)-,(2S,5R)-, 233-944-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCCC=O)C6))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Occurs with menthol in many essential oils including peppermint and geranium oils. It is used in flavour compositions L-Menthone is the most abundant in nature of the four possible stereoisomers. Menthone is used in perfumery and cosmetics for its characteristic aromatic and minty odor. (-)-Menthone is found in many foods, some of which are ohelo berry, rocket salad, cauliflower, and common hazelnut. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q92830, n.a. |
| Iupac Name | 5-methyl-2-propan-2-ylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFLGAXVYCFJBMK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.013 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.76 |
| Synonyms | (-)-(1R,4S)-Menthone, (-)-(2S,5R)-Menthone, (-)-5-Methyl-2-(1-methylethyl)cyclohexanone, (-)-Menthone, (1R,4S)-(-)-p-Menthan-3-one, (1R,4S)-p-Menthan-3-one, (2S-trans)-5-Methyl-2-(1-methylethyl)cyclohexanone, (2S, 5R)-trans-2-Isopropyl-5-methylcyclohexanone, (2S,5R)-2-Isopropyl-5-methylcyclohexanone, (2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexanone, (2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexanone, (2S,5R)-Menthone, (2S,5R)-trans-2-Isopropyl-5-methylcyclohexanone, 5-Methyl-2-(1-methylethyl)-(2S-trans)-cyclohexanone, 5-Methyl-2-(1-methylethyl)-(2S,5R)-cyclohexanone, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S-trans)-, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S,5R)-, L-Menthone, 2-Isopropyl-5-methylcyclohexanone, 5-Methyl-2-(1-methylethyl)cyclohexanone, p-Menthan-3-one, isomenthone, p-menthan-3-one |
| Substituent Name | Menthane monoterpenoid, Monocyclic monoterpenoid, Cyclohexanone, Cyclic ketone, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | p-Menthan-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6518686000000002 |
| Inchi | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 |
| Smiles | CC1CCC(C(=O)C1)C(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644084 - 5. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1007/s10068-010-0168-x - 8. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254 - 9. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 10. Outgoing r'ship
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FOUND_INto/from Cananga Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t - 18. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206 - 19. Outgoing r'ship
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FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z - 21. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699254 - 22. Outgoing r'ship
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FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t - 24. Outgoing r'ship
FOUND_INto/from Clinopodium Bolivianum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<1::aid-ffj672>3.0.co;2-4 - 25. Outgoing r'ship
FOUND_INto/from Clinopodium Brownei (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(200001/02)15:1<21::aid-ffj861>3.0.co;2-g - 26. Outgoing r'ship
FOUND_INto/from Clinopodium Gilliesii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701042 - 27. Outgoing r'ship
FOUND_INto/from Clinopodium Odorum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.947387 - 28. Outgoing r'ship
FOUND_INto/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697994 - 29. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 30. Outgoing r'ship
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FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697930 - 33. Outgoing r'ship
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FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 49. Outgoing r'ship
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FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
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FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643639 - 55. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all - 56. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
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FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698792 - 61. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205522 - 62. Outgoing r'ship
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FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700937 - 71. Outgoing r'ship
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FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697899