But-2-ene-1,4-diyl diacetate - ≥95% , CAS No.18621-75-5

CAS: 18621-75-5 Cat. No.: B191745 Peso molecular: 172.18

GRADE & PURITY ≥95%

Synonyms

(2E)-4-(Acetyloxy)-2-butenyl acetate | SCHEMBL74779 | 2-Buten-1,4-diol, diacetate | BAA57698 | 2-Butene-1,4-diol, diacetate | TRANS-1,4-DIACETOXY-2-BUTENE | But-2-ene-1,4-diyl diacetate | (E)-but-2-ene-1,4-diyldiacetate | 2-Butene-1,4-diol diacetate | DS-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(2E)-4-(Acetyloxy)-2-butenyl acetate | SCHEMBL74779 | 2-Buten-1, 4-diol, diacetate | BAA57698 | 2-Butene-1, 4-diol, diacetate | TRANS-1, 4-DIACETOXY-2-BUTENE | But-2-ene-1, 4-diyl diacetate | (E)-but-2-ene-1, 4-diyldiacetate | 2-Butene-1, 4-diol diacetate | DS-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504759655
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759655
• Sonrisas canónicas: CC(=O)OCC=CCOC(=O)C
• IUPAC Name: [(E)-4-acetyloxybut-2-enyl] acetate
• InChIKey: VZUAUHWZIKOMFC-ONEGZZNKSA-N
• INCHI: 1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+
• Isómeros SMILES: CC(=O)OC/C=C/COC(=O)C
• Peso molecular: 172.18
• Reaxy-Rn: 1773756
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1773756&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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: 172.180 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 172.074 Da
• Monoisotopic Mass: 172.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Xin Min, Xiaodong Fan.  (2019)  A New Strategy for the Synthesis of Hydroxyl Terminated Polystyrene-b-Polybutadiene-b-Polystyrene Triblock Copolymer with High Cis-1, 4 Content.  Polymers,  11  (4): (598).  [PMID:30960582] [10.3390/polym11040598]