1,4-Butanediol (BDO) - ≥99% , CAS No.110-63-4

CAS: 110-63-4 Cat. No.: B110391 Formule: C₄H₁₀O₂ Poids moléculaire: 90.12 Beilstein Registry Number: 1633445 Numéro CE: 203-786-5

GRADE & PURITY ≥99%

Synonyms

BDO | 1,4-butane diol | DIOL 14B | NSC 406696 | 1.4-butanediol | AI3-07553 | BRN 1633445 | 1,4 butylene glycol | 1,4-Butanediol, 99% | 1.4 - butanediol | HSDB 1112 | Sucol B | BU1 | 1,4-Butylene glycol | butane diol-1,4 | J-512798 | NCGC00257119-01 | 1,4-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

BDO | 1,4-butane diol | DIOL 14B | NSC 406696 | 1.4-butanediol | AI3-07553 | BRN 1633445 | 1,4 butylene glycol | 1,4-Butanediol, 99% | 1.4 - butanediol | HSDB 1112 | Sucol B | BU1 | 1,4-Butylene glycol | butane diol-1,4 | J-512798 | NCGC00257119-01 | 1,4-

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Pubchem Sid

488180676

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180676

Sourires canoniques

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

Isomères SMILES

C(CCO)CO

WGK Allemagne

1

RTECS

EK0525000

Poids moléculaire

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
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in ether, miscible with water, soluble in ethanol, etc.
• Sensibilité: Hygroscopic
• Point de congélation (°C): 20 °C
• Indice de réfraction: 1.442-1.448
• Point d'éclair (°F): 273.2 °F
• Point d'éclair (°C): 134℃
• Point d'ébullition (°C): 230°C
• Point de fusion (°C): 16°C
• Poids moléculaire: 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