2,4-Pentanediol - ≥98%(GC) , CAS No.625-69-4

CAS: 625-69-4 Cat. No.: P160751 Molecular Weight: 104.15 Beilstein Registry Number: 969186 EC Number: 210-907-5 PubChem CID: 12262

GRADE & PURITY ≥98%(GC)

Synonyms

2,4-Amyleneglycol | D91996 | AS-56664 | SY047099 | 2,4-PENTANEDIOL | NCGC00091004-01 | NCGC00258470-01 | MLS001055336 | NSC53505 | NSC-53505 | Pentanediol-2,4 | 1,3-DIMETHYLPROPANE-1,3-DIOL | 2,4-Pentanediol (dl+meso) | MFCD00004549 | SY066746 | 2.4-Penta

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2,4-Pentanediol was used in the synthesis of chelated multinuclear complexes

Specifications

Synonyms

2, 4-Amyleneglycol | D91996 | AS-56664 | SY047099 | 2, 4-PENTANEDIOL | NCGC00091004-01 | NCGC00258470-01 | MLS001055336 | NSC53505 | NSC-53505 | Pentanediol-2, 4 | 1, 3-DIMETHYLPROPANE-1, 3-DIOL | 2, 4-Pentanediol (dl+meso) | MFCD00004549 | SY066746 | 2.4-Penta

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(CC(C)O)O
• IUPAC Name: pentane-2,4-diol
• InChIKey: GTCCGKPBSJZVRZ-UHFFFAOYSA-N
• INCHI: 1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
• Isomeric SMILES: CC(CC(C)O)O
• WGK Germany: 2
• RTECS: SA0490000
• PubChem CID: 12262
• Molecular Weight: 104.15
• Beilstein: 969186
• Reaxy-Rn: 969186

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: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Hydrocarbon derivative - 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: 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)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Refractive Index: 1.43
• Flash Point(°F): 213.8 °F
• Flash Point(°C): 101 °C
• Boil Point(°C): 198 °C
• Molecular Weight: 104.150 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 104.084 Da
• Monoisotopic Mass: 104.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 39.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Siyang Yan, Ruilin Feng, Jiaxu Liu, Chenxi Bai, Yanlong Qi.  (2024)  Stereocatalytic Effect of CeO2 for the Synthesis of trans-3-Penten-2-ol.  ChemCatChem,      [PMID:] [10.1002/cctc.202401605]