(1,3-Dioxolan-2-yl)methanol - ≥95% , CAS No.5694-68-8

CAS: 5694-68-8 Cat. No.: D193991 Peso molecular: 104.11 Número EC: 863-406-4

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504758354
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758354
• Sonrisas canónicas: C1COC(O1)CO
• IUPAC Name: 1,3-dioxolan-2-ylmethanol
• InChIKey: ZAGUSKAXELYWCE-UHFFFAOYSA-N
• INCHI: 1S/C4H8O3/c5-3-4-6-1-2-7-4/h4-5H,1-3H2
• Isómeros SMILES: C1COC(O1)CO
• Peso molecular: 104.11
• Reaxy-Rn: 103178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=103178&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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

Propiedades químicas y físicas

• Peso molecular: 104.100 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 104.047 Da
• Monoisotopic Mass: 104.047 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 48.900
• 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