ethyl 4-cyanooxane-4-carboxylate - ≥97% , CAS No.30431-99-3

CAS: 30431-99-3 Cat. No.: E176059 Peso molecular: 183.207 Número EC: 835-476-6

GRADE & PURITY ≥97%

Synonyms

MFCD10686899 | FT-0683368 | PB10816 | (1R,2R)-BOC-2-AMINOCYCLOHEXANECARBOXYLICACID | A876195 | KYBMUZAFAFBJFQ-UHFFFAOYSA-N | AS-36058 | EN300-36394 | DTXSID10622156 | 2H-PYRAN-4-CARBOXYLIC ACID, 4-CYANOTETRAHYDRO-, ETHYL ESTER | ethyl 4-cyanotetrahydropyr

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD10686899 | FT-0683368 | PB10816 | (1R, 2R)-BOC-2-AMINOCYCLOHEXANECARBOXYLICACID | A876195 | KYBMUZAFAFBJFQ-UHFFFAOYSA-N | AS-36058 | EN300-36394 | DTXSID10622156 | 2H-PYRAN-4-CARBOXYLIC ACID, 4-CYANOTETRAHYDRO-, ETHYL ESTER | ethyl 4-cyanotetrahydropyr

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504769141
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769141
• Sonrisas canónicas: CCOC(=O)C1(CCOCC1)C#N
• IUPAC Name: ethyl 4-cyanooxane-4-carboxylate
• InChIKey: KYBMUZAFAFBJFQ-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO3/c1-2-13-8(11)9(7-10)3-5-12-6-4-9/h2-6H2,1H3
• Isómeros SMILES: CCOC(=O)C1(CCOCC1)C#N
• Peso molecular: 183.207
• Reaxy-Rn: 157232
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=157232&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Carboxylic acid esters Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Carbonitrile - Nitrile - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Peso molecular: 183.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.09 Da
• Monoisotopic Mass: 183.09 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 234.000
• 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