Acetone
PubChem CID: 180
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| Compound Synonyms | acetone, 2-propanone, 67-64-1, propanone, propan-2-one, Dimethyl ketone, Pyroacetic ether, Methyl ketone, Dimethylformaldehyde, beta-Ketopropane, Dimethylketal, Chevron acetone, Ketone propane, Aceton, Pyroacetic acid, Ketone, dimethyl, dimethylketone, Acetone (natural), FEMA No. 3326, Dimethyl formaldehyde, RCRA waste number U002, Taimax, Caswell No. 004, HSDB 41, dimethylcetone, Dimethylketon, CCRIS 5953, Propanon, Azeton, NSC 135802, Aceton [German, Dutch, Polish], EINECS 200-662-2, Ketone, dimethyl-, MFCD00008765, .beta.-Ketopropane, Acetone [NF], EPA Pesticide Chemical Code 004101, NSC-135802, UNII-1364PS73AF, DTXSID8021482, CHEBI:15347, AI3-01238, 1364PS73AF, UN1090, (CH3)2CO, DTXCID101482, EC 200-662-2, Acetone (NF), NSC135802, NCGC00091179-01, ACETONE (MART.), ACETONE [MART.], ACETONE (EP IMPURITY), ACETONE [EP IMPURITY], ACETONE (EP MONOGRAPH), ACETONE [EP MONOGRAPH], Acetona, Acetone, for HPLC, >=99.8%, Acetone, for HPLC, >=99.9%, Acetone, ACS reagent, >=99.5%, CAS-67-64-1, ISOFLURANE IMPURITY F (EP IMPURITY), ISOFLURANE IMPURITY F [EP IMPURITY], CHLOROBUTANOL IMPURITY B (EP IMPURITY), CHLOROBUTANOL IMPURITY B [EP IMPURITY], ACETONE (1,3-13C2, 99%), ACETONE (1,1,1,3,3,3-D6), RCRA waste no. U002, isopropanal, methylketone, Sasetone, methyl-ketone, 2propanone, b-Ketopropane, 2-propanal, Acetone ACS, Acetone (TN), Acetone HPLC grade, methyl methyl ketone, Acetone, for HPLC, Acetone, ACS reagent, Acetone, HPLC Grade, TAK - Toxic Alcohols, ACETONE [VANDF], ACETONE [FHFI], ACETONE [HSDB], Acetone ACS low benzene, ACETONE [FCC], ACETONE [MI], CH3COCH3, ACETONE [USP-RS], ACETONE [WHO-DD], Acetone, histological grade, Acetone, analytical standard, Acetone, Environmental Grade, Acetone, Semiconductor Grade, Acetone, LR, >=99%, Acetone, natural, >=97%, UN 1091 (Salt/Mix), Aceton (GERMAN, POLISH), Acetone, puriss., 99.0%, CHEMBL14253, WLN: 1V1, Acetone [for Spectrophotometry], Acetone, AR, >=99.5%, Acetone (water < 1000 ppm), Acetone, Spectrophotometric Grade, Acetone, >=99.5%, ACS reagent, Tox21_111096, Tox21_202480, c0556, LMFA12000057, Acetone 5000 microg/mL in Methanol, Acetone, purum, >=99.0% (GC), AKOS000120890, ACETONE (2-13C, 99%), Acetone 100 microg/mL in Acetonitrile, UN 1090, Acetone, SAJ first grade, >=99.0%, USEPA/OPP Pesticide Code: 044101, Acetone [UN1090] [Flammable liquid], Acetone, for chromatography, >=99.8%, Acetone, histological grade, >=99.5%, Acetone, JIS special grade, >=99.5%, Acetone, Laboratory Reagent, >=99.5%, NCGC00260029-01, Acetone, for HPLC, >=99.8% (GC), Acetone, UV HPLC spectroscopic, 99.8%, DESFLURANE IMPURITY H [EP IMPURITY], A0054, Acetone, for luminescence, >=99.5% (GC), InChI=1/C3H6O/c1-3(2)4/h1-2H, NS00003196, Acetone, suitable for determination of dioxins, Acetone, glass distilled HRGC/HPLC trace grade, C00207, D02311, Q49546, Acetone, ACS spectrophotometric grade, >=99.5%, Acetone, ReagentPlus(R), phenol free, >=99.5%, TAS - Toxic alcohols in Human serum (Quantitative), Acetone, >=99%, meets FCC analytical specifications, Acetone, ACS reagent, >=99.5%, <=2 ppm low benzene, Acetone, contains 20.0 % (v/v) acetonitrile, for HPLC, Flavor and Extract Manufacturers' Association Number 3326, Acetone, for UV-spectroscopy, ACS reagent, >=99.7% (GC), Acetone, United States Pharmacopeia (USP) Reference Standard, Acetone, semiconductor grade MOS PURANAL(TM) (Honeywell 17921), Acetone, semiconductor grade ULSI PURANAL(TM) (Honeywell 17014), Acetone, semiconductor grade VLSI PURANAL(TM) (Honeywell 17617), Acetone, Pharmaceutical Secondary Standard, Certified Reference Material, Acetone, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC), Acetone, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99% (GC), 200-662-2 |
|---|---|
| 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)C |
| Heavy Atom Count | 4.0 |
| Pathway Kegg Map Id | map00072 |
| Classyfire Class | Organooxygen compounds |
| Description | Solvent used in food processing as a colour diluent, flavour ingredient, etc. Acetone evaporates rapidly, even from water and soil. Once in the atmosphere, it is degraded by UV light with a 22-day half-life. Acetone dissipates slowly in soil, animals, or waterways since it is sometimes consumed by microorganisms, however, it is a significant issue with respect to groundwater contamination due to its high solubility in water. The LD50 of acetone for fish is 8.3 g/l of water (or about 0.8%) over 96 hours, and its environmental half-life is about 1 to 10 days. Acetone may pose a significant risk of oxygen depletion in aquatic systems due to the microbial activity consuming it., Acetone is a good solvent for most plastics and synthetic fibres including those used in Nalgene bottles made of polystyrene, polycarbonate and some types of polypropylene. It is ideal for thinning fiberglass resin, cleaning fiberglass tools and dissolving two-part epoxies and superglue before hardening. It is used as a volatile component of some paints and varnishes. As a heavy-duty degreaser, it is useful in the preparation of metal prior to painting, it also thins polyester resins, vinyl and adhesives., Acetone is often the primary component in cleaning agents such as nail polish remover. Ethyl acetate, another organic solvent, is sometimes used as well. Acetone is a component of superglue remover and it easily removes residues from glass and porcelain., Acetone is one of the ketone bodies produced during ketoacidosis. Acetone is not regarded as a waste product of metabolism. However, its physiological role in biochemical machinery is not clear. A model for the role of acetone metabolism is presented that orders the events occurring in acetonemia in sequence: in diabetic ketosis or starvation, ketone body production (b-hydroxy-butyrate, acetoacetate) provides fuel for vital organs (heart, brain . .) raising the chance of survival of the metabolic catastrophe. However, when ketone body production exceeds the degrading capacity, the accumulating acetoacetic acid presents a new challenge to the pH regulatory system. Acetone production and its further degradation to C3 fragments fulfill two purposes: the maintenance of pH buffering capacity and provision of fuel for peripheral tissues. Since ketosis develops under serious metabolic circumstances, all the mechanisms that balance or moderate the effects of ketosis enhance the chance for survival. From this point of view, the theory that transportable C3 fragments can serve as additional nutrients is a novel view of acetone metabolism which introduces a new approach to the study of acetone degradation, especially in understanding its physiological function and the interrelationship between liver and peripheral tissues. (PMID 10580530). Acetone is typically derived from acetoacetate through the action of microbial acetoacetate decarboxylases found in gut microflora., In chemistry, acetone is the simplest representative of the ketones. Acetone is a colorless, mobile, flammable liquid readily soluble in water, ethanol, ether, etc., and itself serves as an important solvent., Acetone is an irritant and inhalation may lead to hepatotoxic effects (causing liver damage)., Acetone is the organic compound with the formula OC(CH3)2. This colorless, mobile, flammable liquid is the simplest example of the ketones. Owing to the fact that acetone is miscible with water, and virtually all organic solvents, it serves as an important solvent in its own right, typically the solvent of choice for cleaning purposes in the laboratory. More than 3 billion kilograms are produced annually, mainly as a precursor to polymers. Familiar household uses of acetone are as the active ingredient in nail polish remover and as paint thinner and sanitary cleaner/ nail polish remover base. It is a common building block in organic chemistry. In addition to being manufactured, acetone also occurs naturally, even being biosynthesized in small amounts in the human body., Bisphenol-A is a component of many polymers such as polycarbonates, polyurethanes, and epoxy resins., In the laboratory, acetone is used as a polar aprotic solvent in a variety of organic reactions, such as SN2 reactions. The use of acetone solvent is also critical for the Jones oxidation. It is a common solvent for rinsing laboratory glassware because of its low cost, volatility, and ability to dissolve water. For similar reasons, acetone is also used as a drying agent. Acetone can be cooled with dry ice to -78 °C without freezing, acetone/dry ice baths are commonly used to conduct reactions at low temperatures. Acetone is fluorescent under ultraviolet light, and acetone vapor may be used as a fluorescent tracer in fluid flow experiments., When oxidized, acetone forms acetone peroxide as a byproduct, which is a highly unstable compound. It may be formed accidentally, e.g. when waste hydrogen peroxide is poured into waste solvent containing acetone. Acetone peroxide is more than ten times as friction and shock sensitive as nitroglycerin. Due to its instability, it is rarely used, despite its easy chemical synthesis. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 26.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P02545, Q9NUW8 |
| Iupac Name | propan-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT483 |
| Xlogp | -0.1 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSCPPACGZOOCGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | 1.035 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | -0.757 |
| Synonyms | (CH3)2CO, &beta, -ketopropane, 2-Propanone, 2-Propanone, 9CI, Aceton, Acetone oil, Acetonum, Azeton, b-Ketopropane, beta-Ketopropane, Dimethyl ketone, Dimethylcetone, Dimethylformaldehyde, Dimethylketon, Dimethylketone, FEMA 3326, Methyl ketone, Propanon, Propanone, Pyroacetic ether, Sasetone, β-ketopropane, Β-ketopropane, 2-propanone, acetone, acetone (solvent) |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Acetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 58.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 58.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 58.08 |
| 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 | -0.16859599999999997 |
| Inchi | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 |
| Smiles | CC(=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 |
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