(S)-(-)-1,2,4-Butanetriol - ≥96%,≥99%(ee) , CAS No.42890-76-6

CAS: 42890-76-6 Cat. No.: S102777 Peso molecular: 106.12 Beilstein Registry Number: 1733456 Número EC: 610-080-4

Synonyms

Q27247589 | (2S)-butane-1,2,4-triol | (2~{S})-butane-1,2,4-triol | (-)-1,2,4-Butanetriol | MFCD00063213 | CHEBI:140438 | SCHEMBL705919 | (2S)-butane-1,2,4-triol;(S)-(-)-1,2,4-BUTANETRIOL | (S)-1,2,4-Butanetriol | (s)-(-)-butane-1,2,4-triol | AMY14876 | AS

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

Q27247589 | (2S)-butane-1, 2, 4-triol | (2~{S})-butane-1, 2, 4-triol | (-)-1, 2, 4-Butanetriol | MFCD00063213 | CHEBI:140438 | SCHEMBL705919 | (2S)-butane-1, 2, 4-triol;(S)-(-)-1, 2, 4-BUTANETRIOL | (S)-1, 2, 4-Butanetriol | (s)-(-)-butane-1, 2, 4-triol | AMY14876 | AS

Especificaciones y pureza

≥96%, ≥99%(ee)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C(CO)C(CO)O
• IUPAC Name: (2S)-butane-1,2,4-triol
• InChIKey: ARXKVVRQIIOZGF-BYPYZUCNSA-N
• INCHI: 1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1
• Isómeros SMILES: C(CO)[C@@H](CO)O
• WGK Alemania: 3
• Peso molecular: 106.12
• Beilstein: 1733456
• Reaxy-Rn: 1719409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719409&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: Secondary alcohols
• Alternative Parents: Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Polyol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,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

• Sensibilidad: Hygroscopic.
• Índice de refracción: 1.475
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): >110°C
• Punto de ebullición (°C): 150°C
• Peso molecular: 106.120 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 106.063 Da
• Monoisotopic Mass: 106.063 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 37.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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