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Cas Database |
| Name |
Dehydroacetic acid |
EINECS | 208-293-9 |
| CAS No. | 520-45-6 | Density | 1.264 g/cm3 |
| PSA | 60.44000 | LogP | 0.22130 |
| Solubility | 500mg/L at 25℃ | Melting Point |
111-113 °C(lit.) |
| Formula | C8H8O4 | Boiling Point | 332.6 °C at 760 mmHg |
| Molecular Weight | 168.149 | Flash Point | 150.5 °C |
| Transport Information | N/A | Appearance | white to light yellow crystal powder |
| Safety | 22 | Risk Codes | 22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
3-Acetyl-6-methyl-1-oxacyclohex-5-ene-2,4-dione;3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione;3-Acetyl-6-methyldihydropyrandione-2,4;3-Acetyl-6-methylpyran-2,4(3H)-dione;Aceticacid, dehydro-;Biocide 470F;DHAA;DHS;Dehydracetic acid;Methylacetopyronone; |
Article Data | 73 |
Dehydroacetic acid Synthetic route
| Conditions | Yield |
|---|---|
| at 350℃; under 3.8 Torr; | 80% |
| Conditions | Yield |
|---|---|
| In tetrachloromethane at 90 - 95℃; for 1h; | A n/a B 77% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydride In tetrahydrofuran; paraffin for 1h; Heating; | 60% |
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid; trifluoroacetic anhydride In dichloromethane at 20℃; for 6h; | 42% |
- 1069-12-1
1,1,2,2-tetramethoxyethylene
- 5394-63-8
2,2,6-trimethyl-4H-1,3-dioxin-4-one
A
- 93279-41-5
2,3-dihydro-2,2,3,3-tetramethoxy-6-methyl-4H-pyran-4-one
B
- 520-45-6
Dehydracetic acid
| Conditions | Yield |
|---|---|
| In xylene for 0.666667h; Heating; | A 38% B n/a |
- 5394-63-8
2,2,6-trimethyl-4H-1,3-dioxin-4-one
- 93-91-4
1-phenylbutan-1,3-dione
A
- 13838-60-3
3-benzoyl-2,6-dimethyl-4-pyrone
B
- 520-45-6
Dehydracetic acid
| Conditions | Yield |
|---|---|
| at 120 - 130℃; for 4h; | A 36% B 0.49 g |
| Conditions | Yield |
|---|---|
| Stage #1: acetic acid; benzene With trifluoroacetic anhydride In dichloromethane at 20℃; for 0.25h; Stage #2: With trifluorormethanesulfonic acid In dichloromethane at 20℃; for 2h; | A 36% B 18% |
- 60-27-5
Creatinine
- 75-36-5
acetyl chloride
A
- 19036-49-8
N-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)acetamide
B
- 520-45-6
Dehydracetic acid
| Conditions | Yield |
|---|---|
| A 25% B 10% |
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; sodium iodide In acetonitrile for 4h; Ambient temperature; | A n/a B 15.6% C 22.4% |
- 69814-59-1
2-methylene-4,4,5,5-tetramethyl-1,3-dioxolane
- 108-24-7
acetic anhydride
A
- 20127-81-5
Essigsaeure-2-hydroxy-1,1,2-trimethylpropylester
B
- 520-45-6
Dehydracetic acid
| Conditions | Yield |
|---|---|
| With dmap; water 1) 80 - 90 deg C, 2h, 2) 2h; Yield given. Multistep reaction; | A 15% B n/a |
| With dmap; water 1) 80 - 90 deg C, 2h, 2) 2h; Yield given. Multistep reaction; | A n/a B 0.07 g |
Dehydroacetic acid Chemical Properties
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IUPAC Name: 3-Acetyl-6-methylpyran-2,4-dione
Canonical SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
InChI: InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
Molecular formula: C8H8O4
Molecular Weight: 168.15
EINECS: 212-227-4
Melting point: 111-113 °C(lit.)
Boiling Point: 332.6 °C at 760 mmHg
Flash Point: 150.6 °C
Index of Refraction: 1.489
Molar Refractivity: 38.43 cm3
Molar Volume: 133 cm3
Surface Tension: 41.9 dyne/cm
Density: 1.264 g/cm3
Enthalpy of Vaporization: 57.54 kJ/mol
Vapour Pressure: 0.000144 mmHg at 25 °C
storage temp.: 0-6 °C
Stability: Stable. Incompatible with oxidizing agents, bases, reducing agents.
Appearance: white to light yellow crystal powder
Classification Code of Methylacetopyronone (CAS NO.520-45-6): Agricultural Chemical; Fungicide, bactericide, wood preservativ ; Tumor data
Dehydroacetic acid Uses
Methylacetopyronone (CAS NO.520-45-6) is a pyrone derivative used as a fungicide and bactericide. It is used to reduce pickle bloating as a preservative for squash and strawberries. The sodium salt, sodium dehydroacetate, is often used in place of dehydroacetic acid because of its greater solubility in water. Industrially, it is also used as a plasticizer in a variety of synthetic resins.
Dehydroacetic acid Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1186mg/kg (1186mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 99, Pg. 98, 1950. | |
| mouse | LD50 | oral | 1330mg/kg (1330mg/kg) | Shokuhin Eiseigaku Zasshi. Food Hygiene Journal. Vol. 12, Pg. 520, 1971. | |
| rabbit | LDLo | skin | 5gm/kg (5000mg/kg) | Journal of the American College of Toxicology. Vol. 4(3), Pg. 123, 1985. | |
| rat | LD50 | oral | 500mg/kg (500mg/kg) | World Review of Pest Control. Vol. 9, Pg. 119, 1970. |
Dehydroacetic acid Consensus Reports
Reported in EPA TSCA Inventory.
Dehydroacetic acid Safety Profile
Poison by ingestion. Moderately toxic by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. Combustible when exposed to heat or flame. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: 
Xn
Risk Statements:
R22: Harmful if swallowed
Safety Statements:
S22: Do not breathe dust
WGK Germany: 1
RTECS: UP8050000
Dehydroacetic acid Specification
Methylacetopyronone (CAS NO.520-45-6), its Synonyms are 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl- ; 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, ion(1-), ; Dehydroacetic Acid ; 3-Acety;-6-methylpyran-2,4(3H)-dione ; 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one ; 3-Acetyl-6-methyl-2,4-pyrandione ; 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione ; 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione. enol form ; 3-Acetyl-6-methyldihydropyrandione-2,4 ; 2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid, delta-lactone .
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