Ethyl 2-methylbutyrate - ≥98% , CAS No.7452-79-1

CAS: 7452-79-1 Cat. No.: E117676 Formula: C₇H₁₄O₂ Molecular Weight: 130.18 Beilstein Registry Number: 1720887 EC Number: 231-225-4

GRADE & PURITY ≥98%

Synonyms

LS-13338 | DTXSID3052488 | ETHYL 2-METHYLBUTYRATE [FCC] | UNII-L1T4AB29DS | Ethyl 2-methylbutyrate, >=98%, FCC, FG | Ethyl 2-methylbutyrate | Ethyl alpha -methylbutyrate | LMFA07010506 | 2-Methyl-ethyl ester(.+/-.)-Butanoic acid | Ethyl 2-methyl butyrate

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

LS-13338 | DTXSID3052488 | ETHYL 2-METHYLBUTYRATE [FCC] | UNII-L1T4AB29DS | Ethyl 2-methylbutyrate, >=98%, FCC, FG | Ethyl 2-methylbutyrate | Ethyl alpha -methylbutyrate | LMFA07010506 | 2-Methyl-ethyl ester(.+/-.)-Butanoic acid | Ethyl 2-methyl butyrate

Specifications & Purity

≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488182854

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182854

Canonical Smiles

CCC(C)C(=O)OCC

IUPAC Name

ethyl 2-methylbutanoate

InChIKey

HCRBXQFHJMCTLF-UHFFFAOYSA-N

INCHI

1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3

Isomeric SMILES

CCC(C)C(=O)OCC

WGK Germany

1

UN Number

1993

Packing Group

I

Molecular Weight

130.18

Beilstein

1720887

Reaxy-Rn

1720887

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720887&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: Wax monoesters

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

• Refractive Index: 1.397
• Flash Point(°F): 78.8 °F
• Flash Point(°C): 26 °C
• Boil Point(°C): 133°C
• Molecular Weight: 130.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 88.900
• 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