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| CAS No.: | 480-65-9 |
|---|---|
| Name: | ISODEHYDROACETIC ACID |
| Molecular Structure: | |
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| Formula: | C8H8O4 |
| Molecular Weight: | 168.149 |
| Synonyms: | Coumalicacid, 4,6-dimethyl- (6CI);Glutaconic acid, 4-(1-hydroxyethylidene)-3-methyl-, d-lactone (7CI);2-Pentenedioicacid, 4-(1-hydroxyethylidene)-3-methyl-, d-lactone;4,6-Dimethylcoumalic acid;Acetic acid,isodehydro-;Isodehydracetic acid;Isodehydroacetic acid;NSC 34551;NSC 408066; |
| EINECS: | 207-554-4 |
| Density: | 1.326 g/cm3 |
| Melting Point: | 154-156 °C |
| Boiling Point: | 303.4 °C at 760 mmHg |
| Flash Point: | 125.8 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 24/25 |
| PSA: | 67.51000 |
| LogP: | 0.95480 |
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Specification
The CAS register number of 2H-Pyran-5-carboxylicacid, 4,6-dimethyl-2-oxo- is 480-65-9. It also can be called as Isodehydracetic acid and the IUPAC name about this chemical is 2,4-dimethyl-6-oxopyran-3-carboxylic acid. The molecular formula about this chemical is C8H8O4 and the molecular weight is 168.15. It belongs to the following product categories which include C8; Carbonyl Compounds; Carboxylic Acids and so on.
Physical properties about 2H-Pyran-5-carboxylicacid, 4,6-dimethyl-2-oxo- are: (1)ACD/LogP: 0.76; (2)ACD/LogD (pH 5.5): -2.11; (3)ACD/LogD (pH 7.4): -2.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.535; (13)Molar Refractivity: 39.51 cm3; (14)Molar Volume: 126.7 cm3; (15)Polarizability: 15.66x10-24cm3; (16)Surface Tension: 47.3 dyne/cm; (17)Density: 1.326 g/cm3; (18)Flash Point: 125.8 °C; (19)Enthalpy of Vaporization: 59.8 kJ/mol; (20)Boiling Point: 303.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000215 mmHg at 25 °C.
Preparation: this chemical can be prepared by 2,4-dimethyl-6-oxo-6H-pyran-3-carboxylic acid methyl ester. This reaction is a kind of hydrolysis. This reaction will need reagent of 95.0 percent H2SO4. The reaction time is 5 days with reaction temperature of 80 °C. The yield is about 92%.
Uses of 2H-Pyran-5-carboxylicacid, 4,6-dimethyl-2-oxo-: it can be used to produce 2,4-dimethyl-6-oxo-1-ureido-1,6-dihydro-pyridine-3-carboxylic acid with semicarbazide; hydrochloride. This reaction will need solvents of ethanol, acetic acid. The reaction time is 4 hours and this reaction needs heating. The yield is about 78%.
When you are using this chemical, please be cautious about it as the following:
If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with incompatible materials, strong oxidizer. If you want to use this chemical, avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1O\C(=C(\C(=O)O)/C(=C/1)C)C
(2)InChI: InChI=1/C8H8O4/c1-4-3-6(9)12-5(2)7(4)8(10)11/h3H,1-2H3,(H,10,11)
(3)InChIKey: QOADIMYPCZMZSG-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H8O4/c1-4-3-6(9)12-5(2)7(4)8(10)11/h3H,1-2H3,(H,10,11)
(5)Std. InChIKey: QOADIMYPCZMZSG-UHFFFAOYSA-N