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Cas Database |
| Name |
2,3-Pentanedione |
EINECS | 209-984-8 |
| CAS No. | 600-14-6 | Density | 0.958 g/cm3 |
| PSA | 34.14000 | LogP | 0.55450 |
| Solubility | Water: 60 g/L (15 °C) | Melting Point |
-52 °C |
| Formula | C5H8O2 | Boiling Point | 108 °C at 760 mmHg |
| Molecular Weight | 100.117 | Flash Point | 19.7 °C |
| Transport Information | UN 1224 3/PG 2 | Appearance | Yellow-green oily liquid |
| Safety | 16-26-36-37/39 | Risk Codes | 11-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 F, Xi
|
| Synonyms |
Acetylpropionyl;NSC 7613;BRN 1699638;CCRIS 2946;Pentane-2,3-dione; |
Article Data | 85 |
2,3-Pentanedione Synthetic route
| Conditions | Yield |
|---|---|
| With CO In benzene-d6 Irradiation (UV/VIS); 355-385 nm;; | A 100% B 68% C 34% D 10% |
- 849585-22-4
LACTIC ACID
- 600-14-6
2,3-Pentanedione
| Conditions | Yield |
|---|---|
| With aluminum oxide; potassium fluoride at 200℃; Reagent/catalyst; | 81.5% |
| trockne Destillation des Zinksalzes; | |
| With caesium supported on porous carrier at 260℃; Catalytic behavior; Temperature; Sealed tube; |
- 129650-81-3
1-(2-ethyl-1,3-dithian-2-yl)ethanone
- 600-14-6
2,3-Pentanedione
| Conditions | Yield |
|---|---|
| In water; acetonitrile electrolysis; Pt-electrode; | 80% |
- 17257-79-3
3,4-epoxy-2-pentanone
- 600-14-6
2,3-Pentanedione
| Conditions | Yield |
|---|---|
| With titanium(IV) dichlorodiisopropylate In diethyl ether for 3h; Ambient temperature; | 75% |
- 849585-22-4
LACTIC ACID
A
- 600-14-6
2,3-Pentanedione
B
- 75-07-0
acetaldehyde
C
- 802294-64-0
propionic acid
D
- 79-10-7
acrylic acid
| Conditions | Yield |
|---|---|
| With 12% Na2HPO4-modified NaY-20.1 (H2O/SiO2 molar ratio) In water at 340℃; for 2h; Catalytic behavior; Reagent/catalyst; Temperature; | A 5.2% B 5.1% C 1% D 74.3% |
| With NaY-20.1 (H2O/SiO2 molar ratio) In water at 340℃; for 2h; Catalytic behavior; Reagent/catalyst; Temperature; | A 2.5% B 13.6% C 1.1% D 42% |
| With calcium phosphate hydroxyapatite; ammonia; sodium hydroxide In water at 349.84℃; for 6h; Inert atmosphere; |
- 303186-51-8
3-chloro-3-(ethylthio)-2-pentanone
- 600-14-6
2,3-Pentanedione
| Conditions | Yield |
|---|---|
| With water; mercury dichloride In dichloromethane at 20℃; for 20h; Hydrolysis; | 73% |
| Multi-step reaction with 2 steps 1: 91 percent / sodium carbonate / 15 h / 20 °C 2: 57 percent / H2O; HgCl2 / CH2Cl2 / 3 h / Heating View Scheme |
- 303186-52-9
2-chloro-2-(ethylthio)-3-pentanone
- 600-14-6
2,3-Pentanedione
| Conditions | Yield |
|---|---|
| With water; mercury dichloride In dichloromethane at 20℃; for 20h; Hydrolysis; | 73% |
| Multi-step reaction with 2 steps 1: 97 percent / sodium carbonate / 15 h / 20 °C 2: 60 percent / H2O; HgCl2 / CH2Cl2 / 3 h / Heating View Scheme |
- 849585-22-4
LACTIC ACID
A
- 600-14-6
2,3-Pentanedione
B
- 75-07-0
acetaldehyde
C
- 64-19-7
acetic acid
D
- 802294-64-0
propionic acid
E
- 79-10-7
acrylic acid
| Conditions | Yield |
|---|---|
| Stage #1: LACTIC ACID With Cs-doped hydroxyapatite In water at 300℃; under 760.051 Torr; Inert atmosphere; Stage #2: at 400℃; Reagent/catalyst; Calcination; | A 72.3% B n/a C n/a D n/a E n/a |
| With Mg0388Al2408O4 at 380℃; under 760.051 Torr; pH=7 - 8; Reagent/catalyst; Concentration; Gas phase; | |
| With KNO3/TiPO (5:1) In water at 270℃; Catalytic behavior; Kinetics; Concentration; Reagent/catalyst; Temperature; Flow reactor; |
- 303186-57-4
2-(ethylthio)-2-methoxy-3-pentanone
- 600-14-6
2,3-Pentanedione
| Conditions | Yield |
|---|---|
| With water; mercury dichloride In dichloromethane for 3h; Hydrolysis; Heating; | 60% |
| Conditions | Yield |
|---|---|
| With Cs and Na exchanged beta zeolite at 360℃; for 2h; Reagent/catalyst; | A n/a B n/a C 60% |
| With Cs and Na exchanged beta zeolite at 360℃; for 2h; Reagent/catalyst; | A n/a B n/a C 46% |
2,3-Pentanedione Consensus Reports
2,3-Pentanedione Specification
The 2,3-Pentanedione with CAS registry number of 600-14-6 is also known as Acetyl propionyl. The IUPAC name is Pentane-2,3-dione. It belongs to product categories of Pharmaceutical Raw Materials; Organics; Ketone Flavor. Its EINECS registry number is 209-984-8. In addition, the formula is C5H8O2 and the molecular weight is 100.12. This chemical is a yellow-green oily liquid and should be sealed in cool and dry place.
Physical properties about 2,3-Pentanedione are: (1)ACD/LogP: -0.80; (2)ACD/LogD (pH 5.5): -0.8; (3)ACD/LogD (pH 7.4): -0.8; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.74; (7)ACD/KOC (pH 7.4): 8.74; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.395; (11)Molar Refractivity: 25.27 cm3; (12)Molar Volume: 105.3 cm3; (13)Surface Tension: 27.5 dyne/cm; (14)Density: 0.95 g/cm3; (15)Flash Point: 19.7 °C; (16)Enthalpy of Vaporization: 34.68 kJ/mol; (17)Boiling Point: 108 °C at 760 mmHg; (18)Vapour Pressure: 26.4 mmHg at 25 °C.
Preparation of 2,3-Pentanedione: it is prepared by oxidation of methyl acetone. The reaction needs reagents sodium nitrite, hydrochloric acid in the presence of hydroxylamine hydrochloride and nitrogen.
Uses of 2,3-Pentanedione: it is used to produce 2,3-bis(trimethylsilyloxy)-1,3-pentadiene by reaction with chloro-trimethyl-silane. The reaction occurs with reagents triethylamine, LiBr and solvent tetrahydrofuran. The yield is about 93%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is highly flammable. During using it, wear suitable protective clothing, gloves and eye/face protection. Keep away from sources of ignition. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCC(=O)C(=O)C
2. InChI: InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
3. InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 2500mg/kg (2500mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 699, 1979. | |
| rat | LD50 | oral | 3gm/kg (3000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 699, 1979. |
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