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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
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Bulk Quote| IUPAC name | propan-2-one |
| canonical smiles | CC(=O)C |
| inchi | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 |
| inchi key | CSCPPACGZOOCGX-UHFFFAOYSA-N |
| molecular formula | C3H6O |
| synonyms | |
| Compound Description |
| Molecular Weight: | 58.08 g/mol |
| XLogP3: | -0.1 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptor Count: | 1 |
| Rotatable Bond Count: | 0 |
| Exact Mass: | 58.041864811 g/mol |
| Monoisotopic Mass: | 58.041864811 g/mol |
| Topological Polar Surface Area: | 17.1 Ų |
| Heavy Atom Count: | 4 |
| Formal Charge: | 0 |
| Complexity: | 26.3 |
| Isotope Atom Count: | 0 |
| Defined Atom Stereocenter Count: | 0 |
| Undefined Atom Stereocenter Count: | 0 |
| Defined Bond Stereocenter Count: | 0 |
| Undefined Bond Stereocenter Count: | 0 |
| Covalently-Bonded Unit Count: | 1 |
| Compound Is Canonicalized: | Yes |
| Related Compounds |
| hazard signal | Danger |
| hazard classes and categories | |
| precautionary statement codes | P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 |
| hazard statements | |
| hazards summary | Acetone is a manufactured chemical that is also found naturally in the environment. It is a colorless liquid with a distinct smell and taste. It evaporates easily, is flammable, and dissolves in water. It is also called dimethyl ketone, 2-propanone, and beta-ketopropane. Acetone is used to make plastic, fibers, drugs, and other chemicals. It is also used to dissolve other substances. It occurs naturally in plants, trees, volcanic gases, forest fires, and as a product of the breakdown of body fat. It is present in vehicle exhaust, tobacco smoke, and landfill sites. Industrial processes contribute more acetone to the environment than natural processes.Can be absorbed by skin or inhalation. Can reach harmful concentrations after spill at room temperature or after spraying. Skin and respiratory tract irritant. Adverse effects on CNS, liver, and kidneys. TLV Basis is irritation (eyes and upper respiratory tract) and CNS impairment. |
| toxicity summary | IDENTIFICATION AND USE: Acetone is a colorless volatile liquid. It is a solvent for fats, oils, waxes, resins, rubber, plastics, lacquers, varnishes, rubber cements. It is a versatile reagent in organic synthesis. Acetone is used in manufacturing of coatings, plastics, pharmaceuticals and cosmetics. It is also used in production of other solvents and intermediates including: methyl isobutyl ketone, mesityl oxide, acetic acid , diacetone alcohol, bisphenol A, methyl methacrylate, explosives, rayon, photographic films, isoprene. Acetone is not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses. Acetone has been identified as being used in hydraulic fracturing as a corrosion inhibitor. HUMAN EXPOSURE AND TOXICITY: Acetone is relatively less toxic than many other industrial solvents; however, at high concentrations, acetone vapor can cause CNS depression, cardiorespiratory failure and death. In children 2 to 3 mL/kg is considered to be toxic. Acute exposures of humans to atmospheric concentrations have been reported to produce either no gross toxic effects or minor transient effects, such as eye irritation. More severe transient effects were reported for workers exposed to acetone vapor concentrations for about 4 hr. Acute exposures to acetone have also been reported to alter performances in neurobehavioral tests in humans. Females were reported to suffer menstrual irregularities. Acetone also occurs as a metabolic component in blood, urine and human breath. Acetone is one of three ketone bodies that occur naturally throughout the body. It can be formed endogenously in the mammalian body from fatty acid oxidation. Fasting, diabetes mellitus and strenuous exercise increase endogenous generation of acetone. Under normal conditions, the production of ketone bodies occurs almost entirely within the liver and to a smaller extent in the lung and kidney. Products are excreted in the blood and transported to all tissues and organs of the body where they can be used as a source of energy. ANIMAL STUDIES: Oral LD50 values in adult rats are in the range of 5800-7138 mg/kg. Mice were given 2,500, 5,000, 10,000, 20,000, or 50,000 ppm acetone and 1,250, 2,500, 5,000, 10,000, or 20,000 ppm acetone via drinking water for 13 weeks. Absolute liver weight and liver weight to body weight ratios were significantly increased and absolute spleen weight and spleen weight to body weight ratios were significantly decreased in the females . In other experiments, rats were assessed for liver oxidative balance and lipid content after treatments with acetone in water for 28 days. Compared with controls, acetone-treated rats had increased hepatic GSH, hepatic vitamin E, glycemia, cholesterolemia, and hepatic fat, which is similar to the features of non-alcoholic steatohepatitis. Acetone is not considered to be genotoxic or mutagenic. In a study of pregnant rats and mice exposed to acetone vapor during days 6-19 of gestation, slight developmental toxicity was observed. Reports of other reproductive effects of acetone include observations of testicular effects and changes of sperm quality in rats. Acetone has been used extensively as a solvent vehicle in skin carcinogenicity studies and is not considered carcinogenic when applied to the skin. The avoidance and escape behavior of female rats exposed to 3000, 6000, 12,000, or 16,000 ppm of acetone vapors for 10 days for 4 hr/day were studied. The 3000 ppm exposures had no effect on all exposure days, the 6000 ppm exposure initially inhibited the conditioned avoidance response but not the unconditioned escape response, and the two highest exposures inhibited both responses. Normal responses were obtained after three days of exposure to 6000 and 12,000 ppm, indicating that adaptive changes develop upon repeated exposure. ECOTOXICITY STUDIES: Acetone was tested with mallard eggs. Fertile eggs were immersed in 0, 10 or 100% acetone for 30 seconds at room temperature on days 3 or 8 of incubation. There were no significant effects with 10% acetone; however, 100% acetone caused a significant decrease in survival, embryonic weight and embryonic length for both exposure groups. It is unknown whether the mortality was due to the toxicity of acetone or to its solvent capabilities.Since acetone is highly water soluble, it is readily taken up by the blood and widely distributed to body tissues. Acetone may interfere with the composition of the membranes, altering their permeability to ions. Systemically, acetone is moderately toxic to the liver and produces hematological effects. The renal toxicity may be due to the metabolite, formate, which is known to be nephrotoxic and is excreted by the kidneys. One of the major effects of acetone is the potentiation of the toxicity of other chemicals. Pretreatment with acetone has been shown to potentiate the hepatotoxicity and nephrotoxicity of carbon tetrachloride and chloroform by inducing particular forms of cytochrome P-450, especially cytochrome P-45OIIE1, and associated enzyme activities. |
| symptoms | irritation eyes, nose, throat. headache, dizziness, central nervous system depression. dermatitisSore throat, cough, confusion, headache, dizziness, drowsiness, and unconsciousness are some signs observed after acetone poisoning. Moreover, ingestion of the product can cause nausea and vomiting. Redness, pain, blurred vision as well as corneal damage can result from eye exposure. A dry skin can be the result of dermal contact. Irritation of the nose, throat, lungs, and eyes can also occur depending on the route of exposure. |
| health effects | Pulmonary congestion and edema can follow inhalation of acetone, which irritates the mucosa. Gastrointestinal hemorrhage caused by repeated vomiting of blood has been reported. Neurobehavioral effects, indicative of narcosis, sedation, respiratory depression, ataxia, paresthesia and renal lesions can also result from acetone poisoning. |
| carcinogen classification | default_key: No indication of carcinogenicity . |
