1,2-Butanediol - ≥98%(GC) , CAS No.584-03-2

CAS: 584-03-2 Cat. No.: B153217 Formula: C₄H₁₀O₂ Molecular Weight: 90.12 Beilstein Registry Number: 969169 EC Number: 209-527-2

GRADE & PURITY ≥98%(GC)

Synonyms

1,2-(Dihydroxy)butane | alpha-Butylene glycol | DTXSID6040375 | RUN0H01QEU | 1,2-Butylene glycol | butane-1,2-diol | Butanediol, 1,2- | DL-1,2-Butanediol | NSC 24242 | 1,2-BUTANEDIOL | .alpha.-Butylene glycol | 1,2-Dihydroxybutane | alpha-Butyleneglycol |

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

1,2-Butanediol has been used: . to investigate dilatometric measurements of excess molar volumes and excess partial molar volumes for binary mixtures of N,N-dimethylformamide with 1,2-alkanediols . in the preparation of 1,2-diolates of titanium by reaction with titanium (IV) isopropoxide or titanium (IV) chloride

Specifications

Synonyms

1,2-(Dihydroxy)butane | alpha-Butylene glycol | DTXSID6040375 | RUN0H01QEU | 1,2-Butylene glycol | butane-1,2-diol | Butanediol, 1,2- | DL-1,2-Butanediol | NSC 24242 | 1,2-BUTANEDIOL | .alpha.-Butylene glycol | 1,2-Dihydroxybutane | alpha-Butyleneglycol |

Specifications & Purity

≥98%(GC)

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488181339

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181339

Canonical Smiles

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

Isomeric SMILES

CCC(CO)O

WGK Germany

2

RTECS

EK0380000

Alternate CAS

26171-83-5

Molecular Weight

90.12

Beilstein

969169

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
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.44
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93 °C
• Boil Point(°C): 191-194℃/747 mmHg (lit.)
• Molecular Weight: 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