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| CAS No.: | 623-61-0 |
|---|---|
| Name: | ISOPROPYL GLYCOLATE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C5H10O3 |
| Molecular Weight: | 118.133 |
| Synonyms: | Aceticacid, hydroxy-, 1-methylethyl ester (9CI);Glycolic acid, isopropyl ester(6CI,8CI);Isopropyl glycolate;NSC 14089; |
| EINECS: | 210-804-5 |
| Density: | 1.05 g/cm3 |
| Boiling Point: | 159.3 °C at 760 mmHg |
| Flash Point: | 54.6 °C |
| Solubility: | Slightly soluble in water. |
| PSA: | 46.53000 |
| LogP: | -0.06970 |
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- Total:36 Page 1 of 1 1
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Specification
The Isopropyl glycolate with the CAS number 623-61-0 is also called Acetic acid,2-hydroxy-, 1-methylethyl ester. The IUPAC name is propan-2-yl 2-hydroxyacetate. Its molecular formula is C5H10O3. The EINECS registry number is 210-804-5.
The properties of the chemical are: (1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.84; (8)ACD/KOC (pH 7.4): 18.84; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53Å2; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 28.48 cm3; (15)Molar Volume: 112.4 cm3; (16)Polarizability: 11.29×10-24cm3; (17)Surface Tension: 33.2 dyne/cm; (18)Enthalpy of Vaporization: 46.11 kJ/mol; (19)Vapour Pressure: 0.889 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of propan-2-ol and hydroxyacetic acid. This reaction needs reagent CuSO4 at temperature of 100°C.
Uses: This chemical can react with dimethoxymethane to prepare methoxymethoxy-acetic acid isopropyl ester. This reaction needs reagent p-toluenesulfonic acid and solvent CH2Cl2 at heating condition. The yield is 77%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)CO
(2)InChI: InChI=1/C5H10O3/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3
(3)InChIKey: AZKIQQBSVTWCGY-UHFFFAOYAH