(S)-3-Butene-1,2-diol - ≥97%(GC) , CAS No.62214-39-5

CAS: 62214-39-5 Cat. No.: I171225 Peso molecular: 88.11 Beilstein Registry Number: 4241980 Número EC: 634-713-9

GRADE & PURITY ≥97%(GC)

Synonyms

(S)-3-Butene-1,2-diol | A23734 | DTXSID201016476 | (2S)-but-3-ene-1,2-diol | 3-Butene-1,2-diol, (2S)- | N4142M4L8H | MFCD00145261 | (S)-But-3-ene-1,2-diol | Q27284526 | UNII-N4142M4L8H | (S)-3-Butene-1,2-diol, >=97.0% (GC) | (2s)-3-butene-1,2-diol | 3-But

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(S)-3-Butene-1, 2-diol | A23734 | DTXSID201016476 | (2S)-but-3-ene-1, 2-diol | 3-Butene-1, 2-diol, (2S)- | N4142M4L8H | MFCD00145261 | (S)-But-3-ene-1, 2-diol | Q27284526 | UNII-N4142M4L8H | (S)-3-Butene-1, 2-diol, >=97.0% (GC) | (2s)-3-butene-1, 2-diol | 3-But

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Sonrisas canónicas: C=CC(CO)O
• IUPAC Name: (2S)-but-3-ene-1,2-diol
• InChIKey: ITMIAZBRRZANGB-BYPYZUCNSA-N
• INCHI: 1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2/t4-/m0/s1
• Isómeros SMILES: C=C[C@@H](CO)O
• WGK Alemania: 3
• Peso molecular: 88.11
• Beilstein: 4241980
• Reaxy-Rn: 1633578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633578&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Polyols
• Direct Parent: 1,2-diols
• Alternative Parents: Secondary alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
• 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

• Punto de inflamación (°F): 228.2 °F
• Punto de inflamación (°C): 109 °C
• Peso molecular: 88.110 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 42.800
• 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

Referencias

1. Wu Shi-Long, Yang Huan-Huan, Chen Quan.  (2024)  Linear Viscoelasticity of ABA-type Vitrimer Based on Dioxaborolane Metathesis.  CHINESE JOURNAL OF POLYMER SCIENCE,  42  (10): (1495-1504).  [PMID:] [10.1007/s10118-024-3184-7]