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

CAS: 505-22-6 Cat. No.: D155920 분자식: C₄H₈O₂ 분자량: 88.11 Beilstein Registry Number: 102532 EC 번호: 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

동의어

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

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

• Pubchem Sid: 504751951
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751951
• 정식 스마일: C1COCOC1
• IUPAC Name: 1,3-dioxane
• InChIKey: VDFVNEFVBPFDSB-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
• 이성체 SMILES: C1COCOC1
• WGK 독일: 3
• RTECS: JG8224000
• UN 번호: 1165
• 포장 그룹: II
• 분자량: 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
    • 분류 Dioxanes
      • Subclass 1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Soluble in water, alcohol, benzene, acetone
• 굴절률: 1.42
• 발화점(°F): 41°F
• 발화점(°C): 5 °C
• 끓는점(°C): 105°C
• 녹는점(°C): -45 °C
• 분자량: 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

참고 문헌

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