Ethyl 2-methyl-4-pentenoate - ≥98%, stabilized with DL-α-Tocopherol , CAS No.53399-81-8

CAS: 53399-81-8 Cat. No.: E156157 Formula: C₈H₁₄O₂ Molecular Weight: 142.20 Beilstein Registry Number: 2(4)1570 EC Number: 258-520-0

GRADE & PURITY ≥98%, stabilized with DL-α-Tocopherol

Synonyms

Ethyl 2-methyl-4-pentenoate, >=98%, FG | DTXSID00866320 | Ethyl 2-methylpent-4-en-1-oate | UNII-F7GX41R904 | Ethyl 2-methyl-4-pentenoate | ETHYL-2-METHYL-4-PENTENOATE | LMFA07010859 | FEMA 3489 | MFCD00010235 | Ethyl 2-methyl-4-pentenoate, 98% | FT-074012

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Ethyl 2-methyl-4-pentenoate, >=98%, FG | DTXSID00866320 | Ethyl 2-methylpent-4-en-1-oate | UNII-F7GX41R904 | Ethyl 2-methyl-4-pentenoate | ETHYL-2-METHYL-4-PENTENOATE | LMFA07010859 | FEMA 3489 | MFCD00010235 | Ethyl 2-methyl-4-pentenoate, 98% | FT-074012

Specifications & Purity

≥98%, stabilized with DL-α-Tocopherol

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

Canonical Smiles

CCOC(=O)C(C)CC=C

IUPAC Name

ethyl 2-methylpent-4-enoate

InChIKey

BDBGKYIBDXAVMX-UHFFFAOYSA-N

INCHI

1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3

Isomeric SMILES

CCOC(=O)C(C)CC=C

WGK Germany

3

Molecular Weight

142.20

Beilstein

2(4)1570

Reaxy-Rn

1753406

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753406&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: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid 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

• Sensitivity: heat sensitive
• Refractive Index: 1.42
• Flash Point(°F): 105.8 °F
• Flash Point(°C): 41°C(lit.)
• Boil Point(°C): 155°C(lit.)
• Molecular Weight: 142.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 118.000
• 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