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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| Molecular Weight: | 86.09 g/mol |
| XLogP3: | -1.3 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptor Count: | 2 |
| Rotatable Bond Count: | 1 |
| Exact Mass: | 86.036779430 g/mol |
| Monoisotopic Mass: | 86.036779430 g/mol |
| Topological Polar Surface Area: | 34.1 Ų |
| Heavy Atom Count: | 6 |
| Formal Charge: | 0 |
| Complexity: | 71.5 |
| 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 |
| hazard signal | Danger |
| hazard classes and categories | |
| precautionary statement codes | P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 |
| hazard statements |
| hazards summary | Little is currently known about which chemicals used in flavorings have the potential to cause lung disease and other health effects, and what workplace exposure concentrations are safe. As part of ongoing investigations into airways disease in microwave popcorn workers, NIOSH has recently undertaken animal experiments to evaluate individual butter flavoring chemicals. Results of an animal study indicate that exposure to vapors from diacetyl, a chemical used to impart butter-like flavor, causes airway injury, though perhaps to a smaller extent than that caused by exposure to vapors from the intact butter flavoring mixture itself. In the original 8 cases, there was no history of acute toxic exposure as is typical for other causes of bronchiolitis obliterans (BO). The disease developed over a longer period of time. BO also reported in two flavor-manufacturing workers in California. Exposure to high concentrations (>190 ppm) of diacetyl-containing butter flavor and to pure diacetyl resulted in necrosis of nasal and airway epithelium in rats exposed in a whole-body inhalation chamber for 6 hr. . . . Our data suggest that diacetyl levels in small- to medium-sized flavor manufacturing facilities are widely variable, ranging from the limit of detection (<0.01 ppm) to as high as 60 ppm, with a mean of 1.80 ppm and a median of 0.10 ppm. These ranges are lower than those reported in the microwave popcorn plant with the index cases of BO, where diacetyl levels ranged from less that 0.01 ppm to 98 ppm, with a mean of 8.1 ppm. In 6-hour inhalation studies of rats, causes changes to trachea or bronchi at concentrations >294 ppm. In oral lethal-dose studies, causes ataxia and coma in guinea pigs and somnolence in rats. See Airway obstruction related to diacetyl exposure at microwave popcorn production facilities. TLV Basis = lung damage (bronchiolitis obliterans-like illness). Animal data suggest the respiratory tract is the primary target of diacetyl exposure, similar to humans, although, in rats this tends to be the upper airways rather than the lower airways (bronchioles). Adverse health effects also seem to occur at higher levels of exposure than in humans. DA exposures, often exceeding 1 ppm in the past, place workers at high risk of pulmonary impairment. Danger of skin sensitization. See 2,3-Pentanedione. |
