1,3-Propanediol - for synthesis , CAS No.504-63-2

CAS: 504-63-2 Cat. No.: P432773 Fórmula: C₃H₈O₂ Peso molecular: 76.09 Beilstein Registry Number: 969155 Número EC: 207-997-3

CALIDAD & PUREZA for Synthesis

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

Shipped In

Normal

Especificaciones

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

Especificaciones y pureza

for synthesis

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

para «Síntesis»

Nombres e identificadores

Pubchem Sid

528753709

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528753709

Sonrisas canónicas

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

Isómeros SMILES

C(CO)CO

WGK Alemania

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
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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 acción

Propiedades químicas y físicas

• Solubilidad: 100g/L
• Índice de refracción: 1.44
• Punto de inflamación (°F): 165 °F
• Punto de inflamación (°C): 74 °C
• Punto de ebullición (°C): 214°C
• Punto de fusión (°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