1,2-Propanediol-d₈ - ≥98 atom% D , CAS No.80156-55-4

CAS: 80156-55-4 Cat. No.: P472051 Molecular Weight: 84.14

GRADE & PURITY ≥98 atom% D

Synonyms

DTXSID90583832 | 1,2-propanediol-d6 | 1,2-Propanediol-d8 | ( inverted exclamation markA)-1,2-Propanediol-d8 | (~2~H_6_)Propane-1,2-(~2~H_2_)diol | (+/-)-1,2-Propanediol-d8 | D99559 | 1,1,1,2,3,3-hexadeuterio-2,3-dideuteriooxypropane | 1,2-Propanediol-d8,

Storage

Room temperature

Specifications

Synonyms

DTXSID90583832 | 1, 2-propanediol-d6 | 1, 2-Propanediol-d8 | ( inverted exclamation markA)-1, 2-Propanediol-d8 | (~2~H_6_)Propane-1, 2-(~2~H_2_)diol | (+/-)-1, 2-Propanediol-d8 | D99559 | 1, 1, 1, 2, 3, 3-hexadeuterio-2, 3-dideuteriooxypropane | 1, 2-Propanediol-d8,

Specifications & Purity

≥98 atom% D

Storage

Room temperature

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC(CO)O
• IUPAC Name: 1,1,1,2,3,3-hexadeuterio-2,3-dideuteriooxypropane
• InChIKey: DNIAPMSPPWPWGF-INOGVRQUSA-N
• INCHI: 1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/i1D3,2D2,3D,4D,5D
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])O[2H])O[2H]
• Molecular Weight: 84.14
• 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
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: n20/D 1.432 (lit.)
• Flash Point(°F): 224.6 °F - closed cup
• Flash Point(°C): 107 °C - closed cup
• Boil Point(°C): 187℃ (lit.)
• Melt Point(°C): −60℃ (lit.)
• Molecular Weight: 84.140 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 84.1026 Da
• Monoisotopic Mass: 84.1026 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 20.900
• Isotope Atom Count: 8
• 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