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 CE: 207-997-3

GRADE & PURITY 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

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

for synthesis

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

for Synthesis

Nomes e identificadores

Pubchem Sid

528753709

Pubchem Sid Url

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

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

• Solubilidade: 100g/L
• 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