3-ethynyloxan-3-ol - ≥97% , CAS No.1394119-79-9

CAS: 1394119-79-9 Cat. No.: E628884 Formule: C₇H₁₀O₂ Poids moléculaire: 126.16 Numéro CE: 987-346-4 PubChem CID: 64916164

GRADE & PURITY ≥97%

Synonyms

3-Ethynyltetrahydro-2H-pyran-3-ol | 1394119-79-9 | 3-ethynyloxan-3-ol | SCHEMBL11971291 | MFCD21143293 | AKOS014246141 | AT31551 | SB22758 | SY284938

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

3-Ethynyltetrahydro-2H-pyran-3-ol | 1394119-79-9 | 3-ethynyloxan-3-ol | SCHEMBL11971291 | MFCD21143293 | AKOS014246141 | AT31551 | SB22758 | SY284938

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: C#CC1(CCCOC1)O
• IUPAC Name: 3-ethynyloxan-3-ol
• InChIKey: AXEGWTIRZGZOCV-UHFFFAOYSA-N
• INCHI: 1S/C7H10O2/c1-2-7(8)4-3-5-9-6-7/h1,8H,3-6H2
• Isomères SMILES: C#CC1(CCCOC1)O
• PubChem CID: 64916164
• Poids moléculaire: 126.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Ynones Tertiary alcohols Oxacyclic compounds Dialkyl ethers Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ynone - Oxane - Tertiary alcohol - Acetylide - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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

Propriétés chimiques et physiques

• Poids moléculaire: 126.150 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 126.068 Da
• Monoisotopic Mass: 126.068 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1