1,4-Dioxane - ACS, ≥99% , CAS No.123-91-1

CAS: 123-91-1 Cat. No.: D116158 Fórmula: C₄H₈O₂ Peso molecular: 88.11 Beilstein Registry Number: 102551 Número CE: 204-661-8

GRADE & PURITY ACS, ≥99%

Synonyms

1,4-Diethylene Dioxide

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Sinónimos

1,4-Diethylene Dioxide

Especificações e pureza

ACS, ≥99%

Condições de armazenamento de armazenamento

Room temperature,Desiccated

Enviado em

FedEx DG Service

Grau

ACS

Nota

Test for peroxide formation periodically and before distillation.

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

508807078

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508807078

Sorrisos canónicos

C1COCCO1

IUPAC Name

1,4-dioxane

InChIKey

RYHBNJHYFVUHQT-UHFFFAOYSA-N

INCHI

1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

SMILES isoméricas

C1COCCO1

WGK Alemanha

2

RTECS

JG8225000

Número UN

1165

Grupo de embalagem

II

Peso molecular

88.11

Beilstein

102551

Reaxy-Rn

102551

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102551&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-dioxane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• External Descriptors: a small molecule

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Hygroscopic.
• Ponto de congelamento (°C): 11 °C
• Índice de refração: 1.4175
• Ponto de inflamação (°F): 51.8 °F - closed cup
• Ponto de inflamação (°C): 11℃ - closed cup
• Ponto de ebulição (°C): 101.1°C
• Ponto de fusão (°C): 11.8°C
• Peso molecular: 88.110 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 26.500
• 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