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5894-59-7

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Basic Information
CAS No.: 5894-59-7
Name: DIGALACTURONIC ACID
Molecular Structure:
Molecular Structure of 5894-59-7 (DIGALACTURONIC ACID)
Formula: C12H18O13
Molecular Weight: 370.267
Synonyms: Galacturonicacid, 4-O-a-D-galactopyranuronosyl-, D-(7CI,8CI);4-O-α-D-Galactopyranuronosyl-D-galactopyranuronic acid;Digalacturonic acid;
Density: 1.97 g/cm3
Boiling Point: 793.8 °C at 760 mmHg
Flash Point: 296.6 °C
PSA: 223.67000
LogP: -5.21260
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Specification

The D-Galacturonic acid, 4-O-α-D-galactopyranuronosyl-, with the CAS registry number 5894-59-7, is also known as Digalacturonic acid. This chemical's molecular formula is C12H18O13 and molecular weight is 370.26. What's more, its IUPAC name is (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from light.

Physical properties of D-Galacturonic acid, 4-O-α-D-galactopyranuronosyl- are: (1)ACD/LogP: -3.08; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 13; (4)#H bond donors: 8; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 135.67 Å2; (7)Index of Refraction: 1.682; (8)Molar Refractivity: 71.03 cm3; (9)Molar Volume: 187.4 cm3; (10)Polarizability: 28.16×10-24cm3; (11)Surface Tension: 134.8 dyne/cm; (12)Density: 1.97 g/cm3; (13)Flash Point: 296.6 °C; (14)Enthalpy of Vaporization: 131.52 kJ/mol; (15)Boiling Point: 793.8 °C at 760 mmHg; (16)Vapour Pressure: 3.97E-29 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O
(2)Isomeric SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O
(3)InChI: InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1
(4)InChIKey: IGSYEZFZPOZFNC-LKIWRGPLSA-N