Methyl isopropyl ketone
PubChem CID: 11251
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| Compound Synonyms | 3-METHYL-2-BUTANONE, 563-80-4, 3-Methylbutan-2-one, Methyl isopropyl ketone, Isopropyl methyl ketone, 2-Acetylpropane, 2-Butanone, 3-methyl-, Methyl butanone-2, 3-Methylbutanone, Ketone, isopropyl methyl, MIPK, 2-Methyl-3-butanone, 2-Acetyl propane, Methylbutanone (VAN), Caswell No. 555A, methylisopropylketone, NSC 9379, Methylbutanone, V8DP6THY5O, EINECS 209-264-3, UN2397, EPA Pesticide Chemical Code 044104, DTXSID0022062, 2-Methylbutan-3-one, AI3-24194, HSDB 7915, 3-methyl-butan-2-one, NSC-9379, DTXCID802062, METHYL-2-BUTANONE, 3-, EC 209-264-3, METHYL ISOPROPYL KETONE [MI], MFCD00008919, 3-Methyl-2-butanone, 99%, CAS-563-80-4, methylisopropyl ketone, methyl-isopropyl ketone, 3-methyl butan-2-one, UNII-V8DP6THY5O, 3methylbutanone, methyl butanone, 2Acetylpropane, 2-isopentanone, 2Acetyl propane, 2Methyl3butanone, 3Methyl2butanone, 3Methylbutan2one, Methyl butanone2, isopropylmethylketone, 2Butanone, 3methyl, methyl isopropylketone, 3-methyl 2-butanal, 3-methyl 2-butanone, 3-methyl-2 butanone, 3-methylbutane-2-one, isopropyl-methyl ketone, iso-C3H7COCH3, 2-methyl-butan-3-one, Isobutyl-1-methyl ketone, CHEMBL3183920, WLN: 1Y1&V1, Methyl isopropyl ketone (ACGIH), NSC9379, CHEBI:179699, 3-Methyl-2-butan-2-one (DOT), BCP21603, Tox21_201720, Tox21_302856, LMFA12000024, AKOS000119454, UN 2397, NCGC00249104-01, NCGC00256399-01, NCGC00259269-01, 3-Methyl-2-butanone, analytical standard, BP-20359, DB-003933, 3-Methyl-2-butanone Methyl-isopropyl ketone, M0173, NS00006188, EN300-20390, E80427, Isopropyl methyl ketone, Methyl isopropyl ketone, 3-Methyl-2-butanone, puriss., >=98.5% (GC), A831026, 2-BUTANONE,3-METHYL METHYL ISOPROPYL KETONE, Q2747560, 2-BUTANONE,3-METHYL METHYL ISOPROPYL KETONE, 3-Methylbutan-2-one [UN2397] [Flammable liquid], F1908-0070, 209-264-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CC)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Methylisopropyl ketone, also known as isopropyl methyl ketone or 2-acetylpropane, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, methylisopropyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Methylisopropyl ketone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methylisopropyl ketone is a camphor tasting compound found in guava and potato, which makes methylisopropyl ketone a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYBYTAAJFKOIEJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -0.06 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 0.148 |
| Synonyms | 2-Acetyl propane, 2-Acetylpropane, 2-Methyl-3-butanone, 3-Methyl butanone, 3-Methyl-2-butanone, 3-Methylbutan-2-one, 3-Methylbutanone, Isopropyl methyl ketone, Methyl isopropyl ketone, Methylbutanone, MIPK, 3-methyl-2-butanone, 3-methylbutan-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Methyl isopropyl ketone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 86.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.8372307999999999 |
| Inchi | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 |
| Smiles | CC(C)C(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700375 - 12. Outgoing r'ship
FOUND_INto/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 14. Outgoing r'ship
FOUND_INto/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 25. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360 - 29. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172363093 - 32. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 34. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 35. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269 - 37. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886