Methyl Ethyl Ketone
PubChem CID: 6569
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Butanone, METHYL ETHYL KETONE, Butan-2-one, Butanone, 78-93-3, Ethyl methyl ketone, Methylethyl ketone, Meetco, Methyl acetone, Methylethylketone, 3-Butanone, Ethylmethylketon, ethylmethylketone, Aethylmethylketon, Butanone 2, Acetone, methyl-, Ethyl methyl cetone, Metiletilchetone, Metyloetyloketon, Ketone, ethyl methyl, MEK, ethylmethyl ketone, Metyl ethyl ketone, methylacetone, methyl(ethyl) ketone, Metiletilcetona, Oxobutane, RCRA waste number U159, Methylethylketon, Caswell No. 569, Ethylmethylcetone, 2-butanon, FEMA No. 2170, HSDB 99, CCRIS 2051, UNII-6PT9KLV9IO, 2-BUTANONE-D8, 6PT9KLV9IO, 2-Oxobutane, C2H5COCH3, methyl ethylketone, AI3-07540 (USDA), EINECS 201-159-0, methyl ethyl cetone, MFCD00011648, EPA Pesticide Chemical Code 044103, ethyl(methyl) ketone, DTXSID3021516, CHEBI:28398, AI3-07540, 2-Butanone, HPLC Grade, DTXCID801516, EC 201-159-0, Butanone 2 [French], METHYL ETHYL KETONE (II), METHYL ETHYL KETONE [II], Ethylmethylketon [Dutch], METHYL ETHYL KETONE (MART.), METHYL ETHYL KETONE [MART.], Metiletilcetona [Spanish], Metyloetyloketon [Polish], Aethylmethylketon [German], Ethylmethylcetone [French], Metiletilchetone [Italian], 2-Butanone, ACS reagent, >=99.0%, methyl-ethyl ketone, Ethyl methyl cetone [French], Butanon, Ethylmethylketon, Methylethylketon, MEK, UN1193, methyl ethyl ketone (mek), RCRA waste no. U159, n-butanone, 2-butanal, ethyl methylketone, ethylmathyl ketone, methyl-ethylketone, methylethyl-ketone, butane-2-one, 2 -butanone, 2- butanone, butan-3-one, methyl etyl ketone, ethyl-methyl ketone, methyl-ethyl-ketone, Ethyl, methyl ketone, Ketone, methyl ethyl, Caswell No 569, 2-Butanone, ACS grade, 2-BUTANONE [FCC], 2-BUTANONE [FHFI], Pesticide Code: 044103, ghl.PD_Mitscher_leg0.417, CHEMBL15849, 2-Butanone, analytical standard, 2-Butanone, LR, >=99%, METHYL ETHYL KETONE [MI], Methyl ethyl ketone, ACS reagent, METHYL ETHYL KETONE [HSDB], 2-Butanone, AR, >=99.5%, APA82009, METHYL ETHYL KETONE [VANDF], 2-Butanone, technical grade, 99%, Tox21_200041, LMFA12000043, STL146562, 2-Butanone, HPLC Grade, 99.5%, 2-Butanone, natural, >=99%, FG, METHYL ETHYL KETONE [USP-RS], AKOS000118991, 2-Butanone, for HPLC, >=99.7%, UN 1193, 2-Butanone, ReagentPlus(R), >=99%, CAS-78-93-3, 2-Butanone, >=99.5%, FCC, FG, NCGC00090973-01, NCGC00090973-02, NCGC00257595-01, BP-30009, 2-Butanone 100 microg/mL in Acetonitrile, Ethyl methyl ketone or methyl ethyl ketone, 2-Butanone, SAJ first grade, >=99.0%, 2-Butanone, JIS special grade, >=99.0%, E0140, NS00003885, C02845, 2-Butanone, HPLC grade, for HPLC, >=99.5%, A839534, ETHYL METHYL KETONE (METHYL ETHYL KETONE), Q372291, doi:10.14272/ZWEHNKRNPOVVGH-UHFFFAOYSA-N.1, InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H, 2-Butanone, puriss., ACS reagent, reag. Ph. Eur., 99.5%, 2-Butanone, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC), Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid], Methyl ethyl ketone, United States Pharmacopeia (USP) Reference Standard, Methyl Ethyl Ketone, Pharmaceutical Secondary Standard, Certified Reference Material, 201-159-0 |
|---|---|
| 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 | CCC=O)C |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Butanone, also known as methyl ethyl ketone or mek, 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, butanone is considered to be an oxygenated hydrocarbon lipid molecule. Butanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Butanone is an acetone, camphor, and ethereal tasting compound and can be found in a number of food items such as arctic blackberry, onion-family vegetables, sweet orange, and devilfish, which makes butanone a potential biomarker for the consumption of these food products. Butanone can be found primarily in blood, feces, saliva, and urine, as well as in human pancreas and stratum corneum tissues. Moreover, butanone is found to be associated with alcoholism. Butanone is a non-carcinogenic (not listed by IARC) potentially toxic compound. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 38.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, P00352 |
| Iupac Name | butan-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT50, NPT94 |
| Xlogp | 0.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWEHNKRNPOVVGH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.689 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | -0.413 |
| Synonyms | 2-Butanon, 2-Butanone, 3-Butanone, Aethylmethylketon, Butanone 2, C2H5COCH3, Ethyl methyl cetone, Ethyl methyl ketone, Ethyl(methyl) ketone, Ethylmethyl ketone, Ethylmethylketon, Meetco, MEK, Methyl acetone, Methyl ethyl cetone, Methyl ethyl ketone, Methyl(ethyl) ketone, Methylacetone, Methylethyl ketone, Methylethylketon, Oxobutane, Butan-2-one, Butanone, butan-2-one, butanone, methyl ethyl ketone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Methyl Ethyl Ketone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 72.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 72.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 72.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.4037634 |
| Inchi | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 |
| Smiles | CCC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 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 Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. 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 - 10. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788172362300 - 12. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608