Cochineal - ≥50% , CAS No.1343-78-8

CAS: 1343-78-8 Cat. No.: C728487 EC Number: 215-680-6

GRADE & PURITY ≥50%

Storage

Room temperature

Specifications

Specifications & Purity

≥50%

Storage

Room temperature

Purity

≥50%

Names and Identifiers

• Canonical Smiles: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
• IUPAC Name: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
• InChIKey: DGQLVPJVXFOQEV-UHFFFAOYSA-N
• INCHI: 1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)
• Isomeric SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
• Alternate CAS: 1260-17-9,1390-65-4,1219145-87-5,1343-78-8
• NSC Number: 326224
• MeSH Entry Terms: 7-glucopyranosyl-3,5,6,8-tetrahydroxyl-1-methyl-9,10-dioxoanthracene-2-carboxylic acid;C.I. 75470;Carmine;carminic acid;Coccinellin;Cochineal Dye;Dye, Cochineal;Natural Red 4
• Reaxy-Rn: 25785866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25785866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthracenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthracenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenecarboxylic acids
• Alternative Parents: Hydroxyanthraquinones Phenolic glycosides Naphthalenecarboxylic acids Hexoses C-glycosyl compounds Salicylic acid and derivatives Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene carboxylic acid - 9,10-anthraquinone - Anthraquinone - Hydroxyanthraquinone - Phenolic glycoside - 2-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid or derivatives - Hexose monosaccharide - C-glycosyl compound - Glycosyl compound - Hydroxybenzoic acid - Salicylic acid or derivatives - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Monosaccharide - Vinylogous acid - Secondary alcohol - Ketone - Polyol - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Primary alcohol - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 492.400 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 3
• Exact Mass: 492.09 Da
• Monoisotopic Mass: 492.09 Da
• Topological Polar Surface Area: 243.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 864.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1