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Pentaric acid,3-carboxy-2,3-dideoxy-, 1,4-lactone

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Name

Pentaric acid,3-carboxy-2,3-dideoxy-, 1,4-lactone

EINECS 225-178-9
CAS No. 4702-32-3 Density 1.728 g/cm3;
PSA 100.90000 LogP -0.91270
Solubility Very soluble in water Melting Point 162-165 °C(lit.)
Formula C6H6O6 Boiling Point 586.8 °C at 760 mmHg
Molecular Weight 174.11 Flash Point 253.3 °C
Transport Information N/A Appearance White powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4702-32-3 (DL-ISOCITRIC ACID LACTONE) Hazard Symbols IrritantXi
Synonyms

5-Oxotetrahydrofuran-2,3-dicarboxylic acid;

 

Pentaric acid,3-carboxy-2,3-dideoxy-, 1,4-lactone 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: 12.84×10-24 cm3; (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

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