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

CAS: 123-91-1 Cat. No.: D116158 Formula: C₄H₈O₂ Molecular Weight: 88.11 Beilstein Registry Number: 102551 EC Number: 204-661-8

GRADE & PURITY ACS, ≥99%

Synonyms

1,4-Diethylene Dioxide

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Synonyms

1,4-Diethylene Dioxide

Specifications & Purity

ACS, ≥99%

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Grade

ACS

Note

Test for peroxide formation periodically and before distillation.

Purity

≥99%

Names and Identifiers

Pubchem Sid

508807078

Pubchem Sid Url

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

Canonical Smiles

C1COCCO1

IUPAC Name

1,4-dioxane

InChIKey

RYHBNJHYFVUHQT-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

C1COCCO1

WGK Germany

2

RTECS

JG8225000

UN Number

1165

Packing Group

II

Molecular Weight

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
    • Class Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic.
• x_freezing_point: 11 °C
• x_refractive_index: 1.4175
• x_flash_point_drop_fahrenheit: 51.8 °F - closed cup
• x_flash_point_drop_centigrade: 11℃ - closed cup
• x_boil_point_char: 101.1°C
• x_melt_point_char: 11.8°C
• Molecular Weight: 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