1,4-Butanediol (BDO) - Standard for GC, ≥99.5%(GC) , CAS No.110-63-4

CAS: 110-63-4 Cat. No.: B110395 Formula: C₄H₁₀O₂ Molecular Weight: 90.12 Beilstein Registry Number: 1633445 EC Number: 203-786-5

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

1,4-butane diol|DIOL 14B|1.4-butanediol|1,4 butylene glycol|1.4 - butanediol|Sucol B|BU1|1,4-Butylene glycol|butane diol-1,4|butane 1,4-diol|1,4butanediol|1,4-BUTANEDIOL|1,4-butane-diol|Butan-1.4-diol|1,4-BD|Agrisynth B1D|Tetramethylene glycol|1,4-BUTANEDIOL [INCI]|1,4-BUTANEDIOL [MI]|1,4-butandiol|BDO|butane-1-4-diol|1,4- butandiol|Dabco DBO|1,4-Tetramethylene glycol|4-hydroxybutanol|Dihydroxybutane|1,4-Dihydroxybutane|Butane-1,4-diol

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

1,4-Butanediol can be used as a reactant to prepare:
Homoallyl alcohol (3-buten-1-ol) and tetrahydrofuran via vapor-phase dehydration using ZrO2 as a catalyst.
Poly(1,4-butanediol succinate) polymer by reacting with succinic anhydride.
Biodegradable homopolyesters [poly(butylene succinate) and poly(butylene adipate)] and copolyesters [poly(butylene succinate-co-butylene adipate)] by treating with succinic acid and adipic acid via esterification and deglycolization reaction.
Poly(1,4-butyl sebacate) by polyesterification reaction with sebacic acid or its derivatives.

Specifications

Synonyms

1,4-butane diol | DIOL 14B | 1.4-butanediol | 1,4 butylene glycol | 1.4 - butanediol | Sucol B | BU1 | 1,4-Butylene glycol | butane diol-1,4 | butane 1,4-diol | 1,4butanediol | 1,4-BUTANEDIOL | 1,4-butane-diol | Butan-1.4-diol | 1,4-BD | Agrisynth B1D | Tetramethylene glycol | 1,4-BUTANEDIOL [INCI] | 1,4-BUTANEDIOL [MI] | 1,4-butandiol | Show more

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature,Argon charged

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

504751562

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751562

Canonical Smiles

C(CCO)CO

IUPAC Name

butane-1,4-diol

InChIKey

WERYXYBDKMZEQL-UHFFFAOYSA-N

INCHI

1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

Isomeric SMILES

C(CCO)CO

WGK Germany

1

RTECS

EK0525000

Molecular Weight

90.12

Beilstein

1633445

Reaxy-Rn

1633445

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633445&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (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

Associated Targets(Human)

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Gamma-hydroxybutyrate receptor (68 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in ether, miscible with water, soluble in ethanol, etc.
• Sensitivity: Moisture sensitive.
• Freezing Point(°C): 20 °C
• Refractive Index: 1.442-1.448
• Flash Point(°F): 273.2 °F
• Flash Point(°C): 134℃
• Boil Point(°C): 230°C
• Melt Point(°C): 16°C
• Molecular Weight: 90.120 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 17.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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