4-ethynyl-4-methyloxane - ≥97% , CAS No.1363382-15-3

CAS: 1363382-15-3 Cat. No.: E173649 Formula: C₈H₁₂O Molecular Weight: 124.183 EC Number: 893-972-8

GRADE & PURITY ≥97%

Synonyms

MFCD22419339 | EN300-1841648 | SY284811 | 1363382-15-3 | AS-51656 | PB39000 | 4-ethynyl-4-methyloxane | DTXSID801281386 | SCHEMBL22655821 | AKOS025403544 | 2H-Pyran, 4-ethynyltetrahydro-4-methyl- | SB13635 | 4-ETHYNYL-4-METHYLTETRAHYDRO-2H-PYRAN | P13214

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD22419339 | EN300-1841648 | SY284811 | 1363382-15-3 | AS-51656 | PB39000 | 4-ethynyl-4-methyloxane | DTXSID801281386 | SCHEMBL22655821 | AKOS025403544 | 2H-Pyran, 4-ethynyltetrahydro-4-methyl- | SB13635 | 4-ETHYNYL-4-METHYLTETRAHYDRO-2H-PYRAN | P13214

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CCOCC1)C#C
• IUPAC Name: 4-ethynyl-4-methyloxane
• InChIKey: FCECDEBZYQPIIW-UHFFFAOYSA-N
• INCHI: 1S/C8H12O/c1-3-8(2)4-6-9-7-5-8/h1H,4-7H2,2H3
• Isomeric SMILES: CC1(CCOCC1)C#C
• Molecular Weight: 124.183
• Reaxy-Rn: 36850784
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36850784&ln=

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 Dialkyl ethers Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Acetylide - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: 124.180 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 124.089 Da
• Monoisotopic Mass: 124.089 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 134.000
• 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