3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid - ≥98% , CAS No.80866-93-9

CAS: 80866-93-9 Cat. No.: D352111 Molecular Weight: 170.16 EC Number: 279-596-1

GRADE & PURITY ≥98%

Synonyms

2,2-Dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylicacid | DTXSID20230761 | SCHEMBL2113918 | STR05224 | A915834 | EINECS 279-596-1 | FT-0641786 | STL512790 | 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid, 98% | Acide dimethyl-6,6 dihydro-5,6 p

Storage

Room temperature

Shipped In

Normal

Overview

application：

3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid was used as photoprotective reagent during photolysis of the Salmonella sialidase.

Specifications

Synonyms

2, 2-Dimethyl-4-oxo-3, 4-dihydro-2H-pyran-6-carboxylicacid | DTXSID20230761 | SCHEMBL2113918 | STR05224 | A915834 | EINECS 279-596-1 | FT-0641786 | STL512790 | 3, 4-Dihydro-2, 2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid, 98% | Acide dimethyl-6, 6 dihydro-5, 6 p

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188592
• Canonical Smiles: CC1(CC(=O)C=C(O1)C(=O)O)C
• IUPAC Name: 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid
• InChIKey: ANKQOBXQEHGUJT-UHFFFAOYSA-N
• INCHI: 1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)
• Isomeric SMILES: CC1(CC(=O)C=C(O1)C(=O)O)C
• WGK Germany: 3
• RTECS: UP6990000
• Molecular Weight: 170.16
• Reaxy-Rn: 121772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121772&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyranones
• Alternative Parents: Vinylogous esters Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydropyranone - Vinylogous ester - Cyclic ketone - Ketone - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
• 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

• Melt Point(°C): 170 °C (dec.)
• Molecular Weight: 170.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.058 Da
• Monoisotopic Mass: 170.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 262.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1