GRADE & PURITY ≥98%

Synonyms

1,4-Butanetriol | 2-01-00-00596 (Beilstein Handbook Reference) | NSC60197 | NSC-60197 | NK798C370H | CAS-3068-00-6 | Triol 124 | 1,2,4-Butantriol | 1,2,4-BUTANETRIOL | EINECS 221-323-5 | A637710B-C321-4E3F-A354-64FC18733531 | B0687 | 2-Deoxyerythritol | F

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4-Butanetriol | 2-01-00-00596 (Beilstein Handbook Reference) | NSC60197 | NSC-60197 | NK798C370H | CAS-3068-00-6 | Triol 124 | 1, 2, 4-Butantriol | 1, 2, 4-BUTANETRIOL | EINECS 221-323-5 | A637710B-C321-4E3F-A354-64FC18733531 | B0687 | 2-Deoxyerythritol | F

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752876
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752876
• Canonical Smiles: C(CO)C(CO)O
• IUPAC Name: butane-1,2,4-triol
• InChIKey: ARXKVVRQIIOZGF-UHFFFAOYSA-N
• INCHI: 1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
• Isomeric SMILES: C(CO)C(CO)O
• WGK Germany: 1
• RTECS: EK7176000
• Molecular Weight: 106.12
• Beilstein: 1733456
• Reaxy-Rn: 1719409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719409&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: Secondary alcohols
• Alternative Parents: Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Polyol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: 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: Not available

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)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.4738-1.4758
• Flash Point(°F): 188°(370°F)
• Flash Point(°C): 188°(370°F)
• Boil Point(°C): 190-191°C
• Melt Point(°C): -20°C
• Molecular Weight: 106.120 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 106.063 Da
• Monoisotopic Mass: 106.063 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 37.900
• 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