Tetrahydro-2,2-dimethyl-4H-pyran-4-one - ≥95% , CAS No.1194-16-7

CAS: 1194-16-7 Cat. No.: T101962 Molecular Weight: 128.17 EC Number: 802-307-2 PubChem CID: 1738159

GRADE & PURITY ≥95%

Synonyms

BBL010566 | 2,2-dimethyltetrahydro-4H-pyran-4-one | Tetrahydro-2,2-dimethyl-4H-pyran-4-one;2,2-Dimethyltetrahydropyran-4-one | AM20080139 | 2,2-dimethyl tetrahydro-4H-pyran-4-one | 2,2-dimethyloxan-4-one | SY006372 | tetrahydro-2,2-dimethylpyran-4-one | 2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BBL010566 | 2, 2-dimethyltetrahydro-4H-pyran-4-one | Tetrahydro-2, 2-dimethyl-4H-pyran-4-one;2, 2-Dimethyltetrahydropyran-4-one | AM20080139 | 2, 2-dimethyl tetrahydro-4H-pyran-4-one | 2, 2-dimethyloxan-4-one | SY006372 | tetrahydro-2, 2-dimethylpyran-4-one | 2

Specifications & Purity

≥95%

Storage

Store at 2-8°C

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: CC1(CC(=O)CCO1)C
• IUPAC Name: 2,2-dimethyloxan-4-one
• InChIKey: BWMNOXJVRHGUQM-UHFFFAOYSA-N
• INCHI: 1S/C7H12O2/c1-7(2)5-6(8)3-4-9-7/h3-5H2,1-2H3
• Isomeric SMILES: CC1(CC(=O)CCO1)C
• PubChem CID: 1738159
• Molecular Weight: 128.17

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: Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - 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

• Molecular Weight: 128.169 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.084 Da
• Monoisotopic Mass: 128.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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