5-Hexynoic acid - ≥95% , CAS No.53293-00-8

CAS: 53293-00-8 Cat. No.: H111132 Molecular Weight: 112.13 Beilstein Registry Number: 1743192 EC Number: 610-982-8

GRADE & PURITY ≥95%

Synonyms

5-Hexyn-1-oic acid;Hex-5-ynoic acid | EN300-111911 | BDBM46128 | Bromophenol blue indicator | cid_143036 | BCP33463 | 5-HEXYNOICACID | 5-Hexynoic acid | LA 96 | Q27140592 | LCWG003 | LMFA01030500 | PB42991 | 5-Hexynoic acid, 97% | 5-Ethyl-N-methyl-5-pheny

Storage

Room temperature

Shipped In

Normal

Overview

5-Hexynoic acid may be used in the preparation of: · 5-hexynoic acid methyl ester · 5,8,11-dodecatriynoic acid · 5-isocyanato-1-pentyne

5-Hexynoic acid is an alkynoic acid. It undergoes gold-catalyzed cyclization to form the corresponding methylene lactones.

Specifications

Synonyms

5-Hexyn-1-oic acid;Hex-5-ynoic acid | EN300-111911 | BDBM46128 | Bromophenol blue indicator | cid_143036 | BCP33463 | 5-HEXYNOICACID | 5-Hexynoic acid | LA 96 | Q27140592 | LCWG003 | LMFA01030500 | PB42991 | 5-Hexynoic acid, 97% | 5-Ethyl-N-methyl-5-pheny

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504757256
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757256
• Canonical Smiles: C#CCCCC(=O)O
• IUPAC Name: hex-5-ynoic acid
• InChIKey: VPFMEXRVUOPYRG-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
• Isomeric SMILES: C#CCCCC(=O)O
• WGK Germany: 3
• UN Number: 3265
• Molecular Weight: 112.13
• Beilstein: 1743192
• Reaxy-Rn: 1743192
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743192&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Unsaturated fatty acids

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)

PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)

Discover Target: PTPN7

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

GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)

Discover Target: GAPDH

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water.
• Refractive Index: 1.448-4.45
• Flash Point(°F): 230 °F
• Flash Point(°C): 110℃
• Boil Point(°C): 224-225°C
• Molecular Weight: 112.130 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 118.000
• 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

References

1. Jing-Fang Shi, Ping Wu, Xiao-Li Cheng, Xiao-Yi Wei, Zi-Hua Jiang.  (2020)  Synthesis and Cytotoxic Property of Annonaceous Acetogenin Glycoconjugates.  Drug Design Development and Therapy,      [PMID:33235438] [10.2147/DDDT.S259547]

2. Xuefeng Yang, Xueyu Jiang, Hongye Yang, Liming Bian, Chunyu Chang, Lina Zhang.  (2020)  Biocompatible cellulose-based supramolecular nanoparticles driven by host–guest interactions for drug delivery.  CARBOHYDRATE POLYMERS,      [PMID:32241406] [10.1016/j.carbpol.2020.116114]