Tetrahydropyran-4-carboxylic Acid - ≥98%(GC) , CAS No.5337-03-1

CAS: 5337-03-1 Cat. No.: T161847 Molecular Weight: 130.14 EC Number: 633-404-6 PubChem CID: 219302

GRADE & PURITY ≥98%(GC)

Synonyms

AVPKHOTUOHDTLW-UHFFFAOYSA-N | AM1056 | PS-3350 | Tetrahydropyran-4- carboxylic acid | F0001-1380 | SB67677 | 4-Tetrahydropyran-carboxylic acid | BBL104248 | tetrahydropyran-4-yl carboxylic acid | (-)-Eburnamonina [Spanish] | AC-1688 | Tetrahydro-pyran-4-c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AVPKHOTUOHDTLW-UHFFFAOYSA-N | AM1056 | PS-3350 | Tetrahydropyran-4- carboxylic acid | F0001-1380 | SB67677 | 4-Tetrahydropyran-carboxylic acid | BBL104248 | tetrahydropyran-4-yl carboxylic acid | (-)-Eburnamonina [Spanish] | AC-1688 | Tetrahydro-pyran-4-c

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488188640
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188640
• Canonical Smiles: C1COCCC1C(=O)O
• IUPAC Name: oxane-4-carboxylic acid
• InChIKey: AVPKHOTUOHDTLW-UHFFFAOYSA-N
• INCHI: 1S/C6H10O3/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H,7,8)
• Isomeric SMILES: C1COCCC1C(=O)O
• PubChem CID: 219302
• Molecular Weight: 130.14
• Reaxy-Rn: 112249

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - 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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
• 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

• Solubility: Soluble in methanol
• Boil Point(°C): 115℃/20 mmHg
• Melt Point(°C): 89 °C
• Molecular Weight: 130.139 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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