1,2-Butandiol - ≥95% , CAS No.26171-83-5

CAS: 26171-83-5 Cat. No.: B300651 Summenformel: C₄H₁₀O₂ Molekulargewicht: 90.12

GRADE & PURITY ≥95%

Synonyms

1,2-BUTANEDIOL|584-03-2|Butan-1,2-diol|1,2-Butylenglykol|1,2-Dihydroxybutan|alpha-Butylenglykol|alpha-Butylenglykol|1,2-Butandiol|26171-83-5|Butandiol, 1,2-|1,2-(Dihydroxy)butan|NSC 24242|DL-1,2-Butandiol|.alpha.-Butylenglykol|RUN0H01QEU|DTXSI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

1,2-BUTANEDIOL | 584-03-2 | Butan-1,2-diol | 1,2-Butylenglykol | 1,2-Dihydroxybutan | alpha-Butylenglykol | alpha-Butylenglykol | 1,2-Butandiol | 26171-83-5 | Butandiol, 1,2- | 1,2-(Dihydroxy)butan | NSC 24242 | DL-1,2-Butandiol | .alpha.-Butylenglykol | RUN0H01QEU | DTXSI

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

504752120

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752120

Kanonisches Lächeln

CCC(CO)O

IUPAC Name

butane-1,2-diol

InChIKey

BMRWNKZVCUKKSR-UHFFFAOYSA-N

INCHI

1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3

Isomere SMILES

CCC(CO)O

Molekulargewicht

90.12

Reaxy-Rn

969169

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Polyols
          • Ebene6 1,2-diols

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 90.120 g/mol
• XLogP3: -0.200
• 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