Methyl 5-hexynoate - ≥98% , CAS No.77758-51-1

CAS: 77758-51-1 Cat. No.: M590167 Formula: C₇H₁₀O₂ Molecular Weight: 126.15 EC Number: 688-017-5

GRADE & PURITY ≥98%

Synonyms

BCP22814 | 5-Hexynoic acid, methyl ester | Methyl 5-hexynoate # | CDA75851 | AKOS022189953 | C90747 | Methyl 5-hexynoate | MFCD00671366 | Hex-5-ynoic acid, methyl ester | Methyl 5-hexynoate, AldrichCPR | FT-0740703 | AS-57079 | InChI=1/C7H10O2/c1-3-4-5-6-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Product Application
Methyl 5-тАЛHexynoate is a reagent used as an activity-based probe for 15-lipoxygenase-1 (15-LOX-1) which plays an important role in several inflammatory lung diseases, as well as various CNS diseases.

Specifications

Synonyms

BCP22814 | 5-Hexynoic acid, methyl ester | Methyl 5-hexynoate # | CDA75851 | AKOS022189953 | C90747 | Methyl 5-hexynoate | MFCD00671366 | Hex-5-ynoic acid, methyl ester | Methyl 5-hexynoate, AldrichCPR | FT-0740703 | AS-57079 | InChI=1/C7H10O2/c1-3-4-5-6-

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Canonical Smiles

COC(=O)CCCC#C

IUPAC Name

methyl hex-5-ynoate

InChIKey

LZULAZTXJLWELL-UHFFFAOYSA-N

INCHI

1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h1H,4-6H2,2H3

Isomeric SMILES

COC(=O)CCCC#C

Molecular Weight

126.15

Reaxy-Rn

1747028

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747028&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - 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 fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Molecular Weight: 126.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 126.068 Da
• Monoisotopic Mass: 126.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 129.000
• 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