3,6-dihydro-2H-pyran-4-ylmethanol - ≥98% , CAS No.14774-34-6

CAS: 14774-34-6 Cat. No.: D952674 Molecular Weight: 114.140 EC Number: 863-550-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCC=C1CO
• IUPAC Name: 3,6-dihydro-2H-pyran-4-ylmethanol
• InChIKey: OZSJQHMXPNGGII-UHFFFAOYSA-N
• INCHI: 1S/C6H10O2/c7-5-6-1-3-8-4-2-6/h1,7H,2-5H2
• Molecular Weight: 114.140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrans
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
• 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: 114.140 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 96.700
• 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