CAS No.39413-05-3,CITRIC ACID ISOPROPYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39413-05-3
Name:	CITRIC ACID ISOPROPYL ESTER

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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Specification

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.