3,4-Dihydro-2H-pyran-6-carboxylic acid - ≥95% , CAS No.31518-14-6

CAS: 31518-14-6 Cat. No.: D588694 Molecular Weight: 128.13 EC Number: 823-215-9

GRADE & PURITY ≥95%

Synonyms

5,6-Dihydro-4H-pyran-2-carboxylic acid | DS-17510 | DTXSID40500892 | AMY25035 | F2147-3180 | MFCD08437234 | 2H-Pyran-6-carboxylic acid, 3,4-dihydro- | AKOS006288648 | 3,4-dihydro-2H-pyran-6-carboxylic acid | 5,6-Dihydro-4H-pyran-2-carboxylic acid, Aldrich

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

5, 6-Dihydro-4H-pyran-2-carboxylic acid | DS-17510 | DTXSID40500892 | AMY25035 | F2147-3180 | MFCD08437234 | 2H-Pyran-6-carboxylic acid, 3, 4-dihydro- | AKOS006288648 | 3, 4-dihydro-2H-pyran-6-carboxylic acid | 5, 6-Dihydro-4H-pyran-2-carboxylic acid, Aldrich

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC=C(OC1)C(=O)O
• IUPAC Name: 3,4-dihydro-2H-pyran-6-carboxylic acid
• InChIKey: OXUPSEKWDOSMIN-UHFFFAOYSA-N
• INCHI: 1S/C6H8O3/c7-6(8)5-3-1-2-4-9-5/h3H,1-2,4H2,(H,7,8)
• Isomeric SMILES: C1CC=C(OC1)C(=O)O
• Molecular Weight: 128.13
• Reaxy-Rn: 111145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111145&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - 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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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: 128.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 128.047 Da
• Monoisotopic Mass: 128.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 148.000
• 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