1,2-Propane(diol-d₂) - ≥98 atom% D , CAS No.58161-11-8

CAS: 58161-11-8 Cat. No.: P472027 Fórmula: CH₃CH(OD)CH₂OD Peso molecular: 78.11

GRADE & PURITY ≥98 atom% D

Synonyms

1,2-PROPANEDIOL-(OD)2 | 1,2-dideuteriooxypropane | 1,2-Propane(diol-d2), 98 atom % D | HY-Y0921S1 | ( inverted exclamation markA)-1,2-Propanediol-d2 | 1,2-Propane(diol-d2) | AKOS015913519 | Propylene glycol-(OD)2 | (+/-)-1,2-Propanediol-d2 | DTXSID9048031

Storage

Room temperature

Specifications

Sinónimos

1,2-PROPANEDIOL-(OD)2 | 1,2-dideuteriooxypropane | 1,2-Propane(diol-d2), 98 atom % D | HY-Y0921S1 | ( inverted exclamation markA)-1,2-Propanediol-d2 | 1,2-Propane(diol-d2) | AKOS015913519 | Propylene glycol-(OD)2 | (+/-)-1,2-Propanediol-d2 | DTXSID9048031

Especificaciones y pureza

≥98 atom% D

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98 atom% D

Nombres e identificadores

• Sonrisas canónicas: CC(CO)O
• IUPAC Name: 1,2-dideuteriooxypropane
• InChIKey: DNIAPMSPPWPWGF-KFRNQKGQSA-N
• INCHI: 1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/i4D,5D
• Isómeros SMILES: [2H]OCC(C)O[2H]
• Peso molecular: 78.11
• Reaxy-Rn: 1340498
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1340498&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Polyols
• Direct Parent: 1,2-diols
• Alternative Parents: Secondary alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
• 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

• Punto de inflamación (°F): 217.4 °F - closed cup
• Punto de inflamación (°C): 103.00 °C - closed cup
• Punto de ebullición (°C): 187℃ (lit.)
• Punto de fusión (°C): −60℃ (lit.)
• Peso molecular: 78.110 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 78.065 Da
• Monoisotopic Mass: 78.065 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 20.900
• Isotope Atom Count: 2
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the isotopic enrichment of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 58161-11-8, the molecular formula is C3H8O2, and the molecular weight is 78.11 g/mol. InChIKey DNIAPMSPPWPWGF-KFRNQKGQSA-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.