Ethyl tetrahydrofuran-2-carboxylate - ≥98% , CAS No.16874-34-3

CAS: 16874-34-3 Cat. No.: E191442 Peso molecular: 144.17 Número EC: 807-745-8

GRADE & PURITY ≥98%

Synonyms

MFCD08063871 | Ethyltetrahydrofuran-2-carboxylate | Ethyl Oxolane-2-carboxylate | Ethyl tetrahydrofuran-2-carboxylate | FT-0601525 | SCHEMBL1813924 | Ethyltetrahydro-2-furoate | AKOS008949050 | ETHYL TETRAHYDRO-2-FUROATE | SB46170 | A811011 | ethyl 2-tetr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

MFCD08063871 | Ethyltetrahydrofuran-2-carboxylate | Ethyl Oxolane-2-carboxylate | Ethyl tetrahydrofuran-2-carboxylate | FT-0601525 | SCHEMBL1813924 | Ethyltetrahydro-2-furoate | AKOS008949050 | ETHYL TETRAHYDRO-2-FUROATE | SB46170 | A811011 | ethyl 2-tetr

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCCO1
• IUPAC Name: ethyl oxolane-2-carboxylate
• InChIKey: GQQLWKZRORYGHY-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-2-9-7(8)6-4-3-5-10-6/h6H,2-5H2,1H3
• Isómeros SMILES: CCOC(=O)C1CCCO1
• Peso molecular: 144.17
• Reaxy-Rn: 114818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114818&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxolanes
• Alternative Parents: Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxolane - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen 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

• Peso molecular: 144.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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

Referencias

1. Zhe Dou, Peng Jia, Xiaoyu Chen, Zheng Wu, Guochao Xu, Ye Ni.  (2022)  Structural and mechanistic insights into enantioselectivity toward near-symmetric esters of a novel carboxylesterase RoCE.  Catalysis Science & Technology,  12  (24): (7448-7456).  [PMID:] [10.1039/D2CY01542K]