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CAS No.: | 10521-08-1 |
---|---|
Name: | 1,3-ACETONEDICARBOXYLIC ACID ANHYDRIDE 98 |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C5H4O4 |
Molecular Weight: | 128.084 |
Synonyms: | Glutaricanhydride, 3-oxo- (6CI,7CI,8CI);Acetone dicarboxylic acid anhydride;Pyran-2,4,6-trione;b-Ketoglutaric anhydride; |
Density: | 1.472 g/cm3 |
Melting Point: | 138-140 °C (decomp) |
Boiling Point: | 354.9 °C at 760 mmHg |
Flash Point: | 165.4 °C |
PSA: | 60.44000 |
LogP: | -0.58090 |
acetonedicarboxylic acid
pyran-2,4,6-trione
Conditions | Yield |
---|---|
With acetic anhydride at 0℃; for 3h; | 95.3% |
With acetic anhydride at 0℃; for 15h; | 93% |
With acetic anhydride; acetic acid at 0 - 10℃; for 3h; | 86% |
Conditions | Yield |
---|---|
With acetic acid In toluene at 5 - 10℃; | 87% |
acetonedicarboxylic acid
acetic anhydride
A
pyran-2,4,6-trione
B
3-acetyl-tetrahydropyran-2,4,6-trione
C
2-acetyl-3-oxo-glutaric acid
D
2,4-diacetyl-3-oxo-pentanedioic acid anhydride
citric acid
pyran-2,4,6-trione
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: chlorosulfonic acid / chloroform / 10 - 30 °C 2: acetic anhydride / 3 h / 0 °C View Scheme |
methanol
pyran-2,4,6-trione
acetone-1,3-dicarboxylic acid mono-methyl ester
Conditions | Yield |
---|---|
at 20℃; for 2h; Cooling with ice; | 100% |
for 1.5h; Ambient temperature; | 23.90 g |
for 30h; |
Conditions | Yield |
---|---|
at 20℃; for 2h; Inert atmosphere; | 100% |
at 20℃; for 2h; Cooling with ice; | 100% |
In n-heptane at 20 - 25℃; | |
at 0 - 20℃; for 3h; |
Conditions | Yield |
---|---|
at 20℃; for 2h; Cooling with ice; | 100% |
In water at 0 - 20℃; |
Conditions | Yield |
---|---|
at 20℃; for 2h; Cooling with ice; | 100% |
Conditions | Yield |
---|---|
In diethyl ether at 25℃; for 3h; | 82% |
pyridine-2-carbaldehyde
methanol
pyran-2,4,6-trione
2-CHLOROBENZYLAMINE
Conditions | Yield |
---|---|
44% |
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This chemical is an organic compound with the formula C5H4O4. The systematic name of this chemical is 2H-pyran-2,4,6(3H,5H)-trione. With the CAS registry number 10521-08-1, it is also named as 1,3-Acetonedicarboxylic acid anhydride. In addition, the molecular weight is 128.08286.
The other characteristics of 2H-Pyran-2,4,6(3H,5H)-trione can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.49; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 60.44 Å2; (10)Index of Refraction: 1.487; (11)Molar Refractivity: 25.05 cm3; (12)Molar Volume: 86.9 cm3; (13)Polarizability: 9.93×10-24 cm3; (14)Surface Tension: 54.5 dyne/cm; (15)Density: 1.472 g/cm3; (16)Flash Point: 165.4 °C; (17)Enthalpy of Vaporization: 60 kJ/mol; (18)Boiling Point: 354.9 °C at 760 mmHg; (19)Vapour Pressure: 3.24E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1CC(=O)CC(=O)O1
2. InChI:InChI=1/C5H4O4/c6-3-1-4(7)9-5(8)2-3/h1-2H2
3. InChIKey:UNBPFPUTIKOOOI-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C5H4O4/c6-3-1-4(7)9-5(8)2-3/h1-2H2
5. Std. InChIKey:UNBPFPUTIKOOOI-UHFFFAOYSA-N