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Cas Database |
| Name |
2,7-Oxepanedione |
EINECS | 218-001-1 |
| CAS No. | 2035-75-8 | Density | 1.183 g/cm3 |
| PSA | 43.37000 | LogP | 0.63020 |
| Solubility | N/A | Melting Point |
60-64 °C |
| Formula | C6H8O3 | Boiling Point | 262.1 °C at 760 mmHg |
| Molecular Weight | 128.128 | Flash Point | 123.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Adipicanhydride (6CI,7CI,8CI);Butanedicarboxylic anhydride;Cyclic adipic anhydride;Hexanedioic acid, anhydride;Hexanedioic anhydride; |
Article Data | 31 |
2,7-Oxepanedione Synthetic route
| Conditions | Yield |
|---|---|
| With water; hydrogen In methanol under 37503.8 Torr; | A 8.3% B 89.1% |
| Conditions | Yield |
|---|---|
| With thionyl chloride; sodium carbonate In 1,4-dioxane; dichloromethane for 3h; Heating; | 84% |
| Stage #1: Adipic acid With acetic anhydride at 160℃; for 4h; Stage #2: zinc diacetate at 100 - 200℃; | 82.5% |
| Stage #1: Adipic acid With acetic anhydride at 160℃; for 4h; Heating / reflux; Stage #2: zinc diacetate at 100 - 200℃; | 82.5% |
| Conditions | Yield |
|---|---|
| In acetic anhydride for 14h; Heating / reflux; | 56% |
- 533-60-8
cyclohexanone-2-ol
A
- 124-04-9
Adipic acid
B
- 2035-75-8
adipic anhydride
C
- 765-87-7
cyclohexane-1,2-dione
| Conditions | Yield |
|---|---|
| With air; chromium(III)naphthenate In chlorobenzene at 50℃; Product distribution; var. catalyst; | A 54% B 43% C 3% |
- 627-93-0
hexanedioic acid dimethyl ester
A
- 1191-25-9
6-Hydroxyhexanoic acid
B
- 627-91-8
adipic acid monomethyl ester
C
- 2035-75-8
adipic anhydride
| Conditions | Yield |
|---|---|
| With hydrogen In 1,4-dioxane under 37503.8 Torr; | A 34.1% B 42.3% C 21% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tetrakis(tetrabutylammonium)decatungstate(VI); oxygen In water; acetonitrile at 20℃; for 0.75h; Flow reactor; Irradiation; | 41% |
- 110-82-7
cyclohexane
A
- 124-04-9
Adipic acid
B
- 2035-75-8
adipic anhydride
C
- 76164-97-1
mono(2-oxocyclohexyl)adipinate
| Conditions | Yield |
|---|---|
| With oxygen; cobalt naphthenate In chlorobenzene at 50℃; Kinetics; Product distribution; without catalyst in air; |
- 108-94-1
cyclohexanone
A
- 502-44-3
hexahydro-2H-oxepin-2-one
B
- 50915-79-2
2-ketocyclohexyl hydroperoxide
C
- 2035-75-8
adipic anhydride
D
- 765-87-7
cyclohexane-1,2-dione
E
- 76164-97-1
mono(2-oxocyclohexyl)adipinate
F
- 533-60-8
cyclohexanone-2-ol
| Conditions | Yield |
|---|---|
| With oxygen In chlorobenzene at 120℃; for 8h; Mechanism; tested presence of cobalt naphthenate; |
| Conditions | Yield |
|---|---|
| With oxygen In chlorobenzene at 50℃; Mechanism; var. solvents; also in the presence of diphenyl sulfide (DPS) and cyclohexanol; |
2,7-Oxepanedione Specification
The CAS register number of 2,7-Oxepanedione is 2035-75-8. It also can be called as Hexanedioic acid anhydride and the IUPAC name about this chemical is 3-propyloxetane-2,4-dione. The molecular formula about this chemical is C6H8O3 and the molecular weight is 128.13. It belongs to the Organics.
Physical properties about 2,7-Oxepanedione are: (1)ACD/LogP: 0.88; (2)ACD/LogD (pH 5.5): 0.88; (3)ACD/LogD (pH 7.4): 0.86; (4)ACD/BCF (pH 5.5): 2.75; (5)ACD/BCF (pH 7.4): 2.65; (6)ACD/KOC (pH 5.5): 71.79; (7)ACD/KOC (pH 7.4): 69.1; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.37Å2; (11)Index of Refraction: 1.456; (12)Molar Refractivity: 29.66 cm3; (13)Molar Volume: 109 cm3; (14)Polarizability: 11.75x10-24cm3; (15)Surface Tension: 37.1 dyne/cm; (16)Enthalpy of Vaporization: 39.66 kJ/mol; (17)Boiling Point: 159.9 °C at 760 mmHg; (18)Vapour Pressure: 2.44 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(=O)C1CCC
(2)InChI: InChI=1/C6H8O3/c1-2-3-4-5(7)9-6(4)8/h4H,2-3H2,1H3
(3)InChIKey: VQQKXHVFMOWTMX-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C6H8O3/c1-2-3-4-5(7)9-6(4)8/h4H,2-3H2,1H3
(5)Std. InChIKey: VQQKXHVFMOWTMX-UHFFFAOYSA-N
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