(±)-1,3-Butanediol - analytical standard , CAS No.107-88-0

CAS: 107-88-0 Cat. No.: B111017 Fórmula: C₄H₁₀O₂ Peso molecular: 90.12 Beilstein Registry Number: 1731276 Número EC: 203-529-7

GRADE & PURITY Analytical standard

Synonyms

1,3-BUTYLENE GLYCOL [FCC] | ShiZhenTaiYiTang Moxibustion Patch | .beta.-Butylene glycol | 1,3-Butylene glycol | AI3-11077 | F8880-3340 | FT-0605126 | (R)-1,3-butanediol | 1,3-butane diol | 1,3-Butanodiol | AKOS000119043 | B0679 | BUTANEDIOL,1,3- | BUTYLEN

Storage

Room temperature

Shipped In

Normal

Descripción general

A building block for proteomics research

Specifications

Sinónimos

1,3-BUTYLENE GLYCOL [FCC] | ShiZhenTaiYiTang Moxibustion Patch | .beta.-Butylene glycol | 1,3-Butylene glycol | AI3-11077 | F8880-3340 | FT-0605126 | (R)-1,3-butanediol | 1,3-butane diol | 1,3-Butanodiol | AKOS000119043 | B0679 | BUTANEDIOL,1,3- | BUTYLEN

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Pubchem Sid: 508807008
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508807008
• Sonrisas canónicas: CC(CCO)O
• IUPAC Name: butane-1,3-diol
• InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N
• INCHI: 1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
• Isómeros SMILES: CC(CCO)O
• WGK Alemania: 1
• RTECS: EK0440000
• Peso molecular: 90.12
• Beilstein: 1731276
• Reaxy-Rn: 1718945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718945&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: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - 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: a glycol

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: Solubility in water: soluble Solubility in other solvents: soluble in acetone, methyl ethyl ketone, ethanol slightly soluble in ether practically insoluble in aliphatic hydrocarbons, benzene, toluene and CCl4.
• Sensibilidad: Hygroscopic
• Índice de refracción: 1.44
• Punto de inflamación (°F): 251.6℉
• Punto de inflamación (°C): 122℃
• Punto de ebullición (°C): 207°C
• Punto de fusión (°C): -50℃
• Peso molecular: 90.120 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 90.0681 Da
• Monoisotopic Mass: 90.0681 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 28.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1