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7659-95-2

Basic Information
CAS No.: 7659-95-2
Name: BETANIN
Molecular Structure:
Molecular Structure of 7659-95-2 (BETANIN)
Formula: C24H26N2O13
Molecular Weight: 550.476
Synonyms: 2,6-Pyridinedicarboxylicacid, 4-[2-[2-carboxy-5-(b-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-,[S-(R*,R*)]-;2-Carboxy-1-[2-(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridylidene)ethylidene]-5-(b-D-glucopyranosyloxy)-6-hydroxyindoliniumhydroxide, inner salt (7CI);Betanin (8CI);(15S)-Betanin;Betanidin 5-b-D-glucopyranoside;Betanine;NSC170989;Phytolaccanin;
EINECS: 231-628-5
Density: 1.81 g/cm3
Boiling Point: 983.5 °C at 760 mmHg
Flash Point: 548.6 °C
Solubility: soluble in water and insoluble in ethanol
Appearance: Red to purple paste or powder
Safety: 24/25
PSA: 249.38000
LogP: -3.41070
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Specification

The Beetroot Red is an organic compound with the formula C24H26N2O13. The IUPAC name of thsi chemical is (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate. With the CAS registry number 7659-95-2 and EINECS 231-628-5, it is also named as Betanin. The product's category is Miscellaneous Natural Products. It is red to purple paste or powder which is soluble in water and insoluble in ethanol. Moreover, it degrades when subjected to light, heat, and oxygen. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)# of Rule of 5 Violations: 3; (2)#H bond acceptors: 15; (3)#H bond donors: 8; (4)#Freely Rotating Bonds: 13; (5)Polar Surface Area: 247.11 Å2; (6)Index of Refraction: 1.74; (7)Molar Refractivity: 122.11 cm3; (8)Molar Volume: 302.7 cm3; (9)Polarizability: 48.41×10-24 cm3; (10)Surface Tension: 83.9 dyne/cm; (11)Density: 1.81 g/cm3; (12)Flash Point: 548.6 °C; (13)Enthalpy of Vaporization: 150.18 kJ/mol; (14)Boiling Point: 983.5 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25°C; (16)Rotatable Bond Count: 6; (17)Tautomer Count: 3; (18)Exact Mass: 550.143489; (19)MonoIsotopic Mass: 550.143489; (20)Topological Polar Surface Area: 249; (21)Heavy Atom Count: 39; (22)Complexity: 1070; (23)Defined Atom StereoCenter Count: 7.

Preparation and Uses: It is usually obtained from the extract of beet juice; the concentration of betanin in red beet can reach 300-600 mg/kg. It is mainly used in coloring ice cream and powdered soft drink beverages. It is also used in some sugar confectionery, e.g. fondants, sugar strands, sugar coatings, and fruit or cream fillings. In hot processed candies, it can be used if added at the final part of the processing. What's more, this chemical is used in soups as well as tomato and bacon products.

People can use the following data to convert to the molecule structure.
1. SMILES:OC(=O)C1CC(=CC(=N1)C(O)=O)C=CN4C(Cc3cc(OC2OC(CO)C(O)C(O)C2O)c(O)cc34)C(O)=O
2. InChI:InChI=1/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)
3. InChIKey:CTMLKIKAUFEMLE-UHFFFAOYAJ