CAS No.4702-32-3,DL-ISOCITRIC ACID LACTONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4702-32-3
Name:	DL-ISOCITRIC ACID LACTONE

Formula:	C₆H₆O₆
Molecular Weight:	174.11
Synonyms:	5-Oxotetrahydrofuran-2,3-dicarboxylic acid;
EINECS:	225-178-9
Density:	1.728 g/cm³;
Melting Point:	162-165 °C(lit.)
Boiling Point:	586.8 °C at 760 mmHg
Flash Point:	253.3 °C
Solubility:	Very soluble in water
Appearance:	White powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	100.90000
LogP:	-0.91270

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Specification

The Pentaric acid,3-carboxy-2,3-dideoxy-, 1,4-lactone, with the CAS registry number 4702-32-3, is also known as 5-Oxotetrahydrofuran-2,3-dicarboxylic acid. It belongs to the product categories of Fatty & Aliphatic Acids, Esters, Alcohols & Derivatives. Its EINECS registry number is 225-178-9. This chemical's molecular formula is C₆H₆O₆ and molecular weight is 174.1082. What's more, its IUPAC name is 5-Oxooxolane-2,3-dicarboxylic acid. In addition, it should be stored in condition of cold and dry and kept out of the sun. Last but not the least, it is white powder and it is stable in condition of normal pressure and temperature.

Physical properties about Pentaric acid,3-carboxy-2,3-dideoxy-, 1,4-lactone are: (1)ACD/LogP: -1.59; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.62; (4)ACD/LogD (pH 7.4): -6.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.9 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 32.39 cm³; (15)Molar Volume: 100.7 cm³; (16)Polarizability: 12.84×10^-24cm³; (17)Surface Tension: 85.6 dyne/cm; (18)Density: 1.728 g/cm³; (19)Flash Point: 253.3 °C; (20)Enthalpy of Vaporization: 95.73 kJ/mol; (21)Boiling Point: 586.8 °C at 760 mmHg; (22)Vapour Pressure: 2.74E-15 mmHg at 25 °C ; (23) Melting Point: 162-165 °C(lit.).

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. And it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C1C(OC(=O)C1)C(=O)O
(2) InChI: InChI=1/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)
(3) InChIKey: UKZDIMBDWHZXOK-UHFFFAOYAE