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CAS No.: | 39413-05-3 |
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Name: | CITRIC ACID ISOPROPYL ESTER |
Molecular Structure: | |
Formula: | C10H18O7 |
Molecular Weight: | 250.25 |
Synonyms: | ISOPROPYL CITRATE |
Density: | 1.116g/cm3 |
Boiling Point: | 390.3 °C at 760 mmHg |
Flash Point: | 204 °C |
PSA: | 121.13000 |
LogP: | -0.38150 |
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The CAS registry number of Isopropyl citrate is 39413-05-3. The IUPAC name is 2-hydroxy-2-(2-oxopropyl)butanedioic acid; propan-2-ol. In addition, the molecular formula is C10H18O7 and the molecular weight is 250.25. It should be stored in a airtight, cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: -0.27 ; (2)ACD/LogD (pH 5.5): -3.97; (3)ACD/LogD (pH 7.4): -5.01; (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: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 78.9 Å2; (12)Flash Point: 204 °C; (13)Enthalpy of Vaporization: 73.98 kJ/mol; (14)Boiling Point: 390.3 °C at 760 mmHg; (15)Vapour Pressure: 1.05E-07 mmHg at 25°C.
Preparation and uses of Isopropyl citrate: it can be prepared by citric acid and isopropanol through dehydration reaction. And it can be used as antioxidant and chelant.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(O)(C(=O)O)CC(=O)C.OC(C)C
(2)InChI: InChI=1/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3
(3)InChIKey: XBLJCYOUYPSETL-UHFFFAOYAO
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | oral | 2250mg/kg (2250mg/kg) | FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 195, 1974. |