1,3-Dioxane - ≥98%(GC) , CAS No.505-22-6

CAS: 505-22-6 Cat. No.: D155920 Molecular Weight: 88.11 Beilstein Registry Number: 102532 EC Number: 208-005-1

GRADE & PURITY ≥98%(GC)

Synonyms

1,3-Dioxane, 97% | CHEBI:46924 | EN300-223073 | FT-0606704 | UNII-B2C8M17I09 | B2C8M17I09 | D0859 | m-Dioxin, dihydro- | InChI=1/C4H8O2/c1-2-5-4-6-3-1/h1-4H | 1-5-dioxane | m-Dioxane | DTXSID3025174 | NSC139436 | NSC-139436 | Q4545677 | 1,3-dioxan | 1,3-D

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-Dioxane, 97% | CHEBI:46924 | EN300-223073 | FT-0606704 | UNII-B2C8M17I09 | B2C8M17I09 | D0859 | m-Dioxin, dihydro- | InChI=1/C4H8O2/c1-2-5-4-6-3-1/h1-4H | 1-5-dioxane | m-Dioxane | DTXSID3025174 | NSC139436 | NSC-139436 | Q4545677 | 1, 3-dioxan | 1, 3-D

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751951
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751951
• Canonical Smiles: C1COCOC1
• IUPAC Name: 1,3-dioxane
• InChIKey: VDFVNEFVBPFDSB-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
• Isomeric SMILES: C1COCOC1
• WGK Germany: 3
• RTECS: JG8224000
• UN Number: 1165
• Packing Group: II
• Molecular Weight: 88.11
• Beilstein: 102532
• Reaxy-Rn: 102532
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102532&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxanes
• Alternative Parents: Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
• External Descriptors: cyclic acetal - dioxane

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

• Solubility: Soluble in water, alcohol, benzene, acetone
• Refractive Index: 1.42
• Flash Point(°F): 41°F
• Flash Point(°C): 5 °C
• Boil Point(°C): 105°C
• Melt Point(°C): -45 °C
• Molecular Weight: 88.110 g/mol
• XLogP3: -0.200
• 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: 32.500
• 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

References

1. Haoyu Long, Yanhao Jiang, Yanjuan Liu, Yuefei Zhang, Wei Chen, Sheng Tang.  (2023)  Chromatographic separation performance of silica microspheres surface-modified with triazine-containing imine-linked covalent organic frameworks.  TALANTA,      [PMID:37126925] [10.1016/j.talanta.2023.124589]

2. Jinwei Tian, Yu Cui, Lele Zhang, Chao Peng, Xiangfei He, Liang Chen, Yulin Bai, Chunli Guo, Yuede Pan, Gang Li, Yanzhen Liu, Han Chen.  (2023)  MoP nanoparticles dispersed on P, N co-doped graphite nanosheets as separator-modified material in high-loading lithium-sulfur batteries.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2023.157050]

3. Meidi Wang, Kaidong Quan, Xiaohong Zheng, Yu Cao, Xiangyu Cui, Ming Xue, Fusheng Pan.  (2019)  Facilitated transport membranes by incorporating self-exfoliated covalent organic nanosheets for CO2/CH4 separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2019.116457]

4. Meng Wei, Hanqing Lu, Zhen Wang, Baowen Lu, Pengtao Wang, Xinxin Zhang, Bingjie Feng, Yingjie Xie, Tao Zhang, Guanghui Liu, Song Xu.  (2024)  MoS2 quantum dot-decorated CNT networks as a sulfur host for enhanced electrochemical kinetics in advanced lithium–sulfur batteries.  Nanoscale Advances,  6  (24): (6386-6397).  [PMID:39502106] [10.1039/D4NA00068D]

5. Liu Tao, Dong Tiantian, Wang Mengying, Du Xiaofan, Sun Youlong, Xu Gaojie, Zhang Huanrui, Dong Shanmu, Cui Guanglei.  (2024)  Recycled micro-sized silicon anode for high-voltage lithium-ion batteries.  Nature Sustainability,      [PMID:] [10.1038/s41893-024-01393-9]

6. Yibo Gao, Shifang Mu, Yao Li, Lanyun Wang, Yongliang Xu, Kun Zhang.  (2024)  Synergistic Promotion of CO2 Hydrate Formation by 1,3-Dioxolane and Sodium Lignosulfonate: A Study of Kinetic Characteristics.  ENERGY & FUELS,      [PMID:] [10.1021/acs.energyfuels.4c04321]

7. Siyu Sun, Huipeng Zeng, Baichuan Cui, Mingjia Zhi, Jing Zheng, Zhanglian Hong, Jijian Xu.  (2025)  Anion-Complementary Soft Solvation Electrolytes Stabilizing Dual Interfaces for High-Voltage Lithium Metal Batteries across Wide Temperatures.  ACS Applied Materials & Interfaces,      [PMID:40964722] [10.1021/acsami.5c07417]

8. Hongyu Lv, Qian Yao, Cheng Zheng, Yanan Sun, Zhao Qian, Zhikai Wei, Fang Xie, Rajeev Ahuja, Jian Yang.  (2025)  Anion-Dipole Repulsions Improve Low-Temperature Performance of μ-Sn for Advanced Sodium-Ion Batteries.  Small,      [PMID:40249114] [10.1002/smll.202502038]

9. Yongliang Xu, Lei Xiang, Lanyun Wang, Zecheng lv, Yao Li, Hao Shao, Haidong Chen, Kun Zhang, Xiaodong Feng.  (2025)  Influences of C8F18 and 1,3-DIOX on the formation and dissociation of CH4+H2(1:1) hydrate.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2025.152758]