1,1,1-Tris(hydroxymethyl)ethane - ≥97% , CAS No.77-85-0

CAS: 77-85-0 Cat. No.: T104516 Peso molecular: 120.15 Beilstein Registry Number: 1304452 Número EC: 201-063-9 PubChem CID: 6502

GRADE & PURITY ≥97%

Synonyms

2-Hydroxymethyl-2-methyl-1,3-propanediol | Trimethylolethane | Pentaglycerol

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Hydroxymethyl-2-methyl-1, 3-propanediol | Trimethylolethane | Pentaglycerol

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488180080
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180080
• Sonrisas canónicas: CC(CO)(CO)CO
• IUPAC Name: 2-(hydroxymethyl)-2-methylpropane-1,3-diol
• InChIKey: QXJQHYBHAIHNGG-UHFFFAOYSA-N
• INCHI: 1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
• Isómeros SMILES: CC(CO)(CO)CO
• WGK Alemania: 3
• RTECS: TY7137500
• PubChem CID: 6502
• Peso molecular: 120.15
• Beilstein: 1304452
• Reaxy-Rn: 1304452

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: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water.
• Sensibilidad: Moisture sensitive
• Punto de inflamación (°F): 320 °F
• Punto de inflamación (°C): 160℃
• Punto de ebullición (°C): 137 °C/15 mmHg
• Punto de fusión (°C): 193-195°C
• Peso molecular: 120.150 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 120.079 Da
• Monoisotopic Mass: 120.079 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 50.400
• 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

Referencias

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