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

CAS: 504-63-2 Cat. No.: P108206 Summenformel: C₃H₈O₂ Molekulargewicht: 76.09 Beilstein Registry Number: 969155 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

Standard for GC, ≥99.5%(GC)

Storage

Room temperature,Desiccated

Verschickt in

Normal

Note

Standard for GC

Reinheit

≥99.5%(GC)

Namen und Kennungen

• Pubchem Sid: 508807009
• Kanonisches Lächeln: 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
• Isomere SMILES: C(CO)CO
• WGK Deutschland: 1
• RTECS: TY2010000
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.44
• Flammpunkt (°F): 165 °F
• Flammpunkt (°C): 74 °C
• Siedepunkt (°C): 214°C
• Schmelzpunkt (°C): -27°C
• Molekulargewicht: 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