1,3-Propanediol - Standard for GC, ≥99.5%(GC) , CAS No.504-63-2

CAS: 504-63-2 Cat. No.: P108206 Fórmula: C₃H₈O₂ Peso molecular: 76.09 Beilstein Registry Number: 969155 Número CE: 207-997-3

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

2-Deoxyglycerol | HSDB 8263 | J-503943 | CAS-504-63-2 | DTXCID6021246 | 1,3-PROPANEDIOL | 1,3-propane-diol | propan-1,3-diol | (HOCH2)2CH2 | CHEBI:16109 | InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H | 1,3-PROPANDIOL | propane 1.3-diol | 1.3-propanediol | C02457

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

2-Deoxyglycerol | HSDB 8263 | J-503943 | CAS-504-63-2 | DTXCID6021246 | 1,3-PROPANEDIOL | 1,3-propane-diol | propan-1,3-diol | (HOCH2)2CH2 | CHEBI:16109 | InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H | 1,3-PROPANDIOL | propane 1.3-diol | 1.3-propanediol | C02457

Especificações e pureza

Standard for GC, ≥99.5%(GC)

Condições de armazenamento de armazenamento

Room temperature,Desiccated

Enviado em

Normal

Grau

Standard for GC

Pureza

≥99.5%(GC)

Nomes e identificadores

• Pubchem Sid: 508807009
• Sorrisos canónicos: C(CO)CO
• IUPAC Name: propane-1,3-diol
• InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N
• INCHI: 1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
• SMILES isoméricas: C(CO)CO
• WGK Alemanha: 1
• RTECS: TY2010000
• Peso molecular: 76.09
• Beilstein: 969155
• Reaxy-Rn: 969155
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969155&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• External Descriptors: a small molecule

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

Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: 1.44
• Ponto de inflamação (°F): 165 °F
• Ponto de inflamação (°C): 74 °C
• Ponto de ebulição (°C): 214°C
• Ponto de fusão (°C): -27°C
• Peso molecular: 76.090 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 76.0524 Da
• Monoisotopic Mass: 76.0524 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 12.400
• 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