ETHYL 2-PENTYNOATE - ≥98% , CAS No.55314-57-3

CAS: 55314-57-3 Cat. No.: E189158 Formula: C₇H₁₀O₂ Molecular Weight: 126.15 EC Number: 259-588-4

GRADE & PURITY ≥98%

Synonyms

SY045959 | BCP20891 | EN300-246790 | Ethyl pent-2-yn-1-oate | DTXSID40203871 | NSC190964 | NSC-190964 | pent-2-ynoic acid ethyl ester | MFCD00015221 | 2-Pentynoic acid, ethyl ester | ethylpent-2-ynoate | ethyl pent-2-ynoate | Ethyl 2-pentynoate | AS-44614

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SY045959 | BCP20891 | EN300-246790 | Ethyl pent-2-yn-1-oate | DTXSID40203871 | NSC190964 | NSC-190964 | pent-2-ynoic acid ethyl ester | MFCD00015221 | 2-Pentynoic acid, ethyl ester | ethylpent-2-ynoate | ethyl pent-2-ynoate | Ethyl 2-pentynoate | AS-44614

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

Pubchem Sid

508808071

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808071

Canonical Smiles

CCC#CC(=O)OCC

IUPAC Name

ethyl pent-2-ynoate

InChIKey

XDPRPKSTFBPPHU-UHFFFAOYSA-N

INCHI

1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3

Isomeric SMILES

CCC#CC(=O)OCC

WGK Germany

3

UN Number

3272

Packing Group

III

Molecular Weight

126.15

Reaxy-Rn

1750016

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1750016&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 esters
• Alternative Parents: Ynoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Carboxylic acid ester - 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 esters. These are carboxylic ester derivatives of a fatty acid.
• 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: Not miscible in water.
• x_flash_point_drop_fahrenheit: 100.4 °F
• x_flash_point_drop_centigrade: 38 °C
• x_boil_point_char: 178-179°C
• Molecular Weight: 126.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 147.000
• 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