1,4-Dioxan-2-one - ≥98% , CAS No.3041-16-5

CAS: 3041-16-5 Cat. No.: D122246 Formula: C₄H₆O₃ Molecular Weight: 102.091 EC Number: 608-477-2

GRADE & PURITY ≥98%

Synonyms

DTXSID801336935 | VPVXHAANQNHFSF-UHFFFAOYSA-N | BBL101632 | 1,4-Dioxan-2-one, homopolymer | 1,4-Dioxane-2-one | para-dioxanone | AC-2006 | FT-0656956 | UNII-HLS754O457 | 4-Dioxanone | DS-4822 | 5-19-04-00019 (Beilstein Handbook Reference) | BRN 0383602 |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID801336935 | VPVXHAANQNHFSF-UHFFFAOYSA-N | BBL101632 | 1,4-Dioxan-2-one, homopolymer | 1,4-Dioxane-2-one | para-dioxanone | AC-2006 | FT-0656956 | UNII-HLS754O457 | 4-Dioxanone | DS-4822 | 5-19-04-00019 (Beilstein Handbook Reference) | BRN 0383602 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

488182452

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182452

Canonical Smiles

C1COC(=O)CO1

IUPAC Name

1,4-dioxan-2-one

InChIKey

VPVXHAANQNHFSF-UHFFFAOYSA-N

INCHI

1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2

Isomeric SMILES

C1COC(=O)CO1

Molecular Weight

102.091

Reaxy-Rn

383602

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383602&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: Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-dioxane - Lactone - 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
• 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: 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

Chemical and Physical Properties

• Sensitivity: Heat 、air 、light sensitive
• Flash Point(°C): 86 °C
• Boil Point(°C): 215°C
• Melt Point(°C): 28°C
• Molecular Weight: 102.090 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 102.032 Da
• Monoisotopic Mass: 102.032 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 79.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3041-16-5, the molecular formula is C4H6O3, and the molecular weight is 102.091 g/mol. InChIKey VPVXHAANQNHFSF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.