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

CAS: 7452-79-1 Cat. No.: E117676 Formule: C₇H₁₄O₂ Poids moléculaire: 130.18 Beilstein Registry Number: 1720887 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488182854

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

CCC(C)C(=O)OCC

WGK Allemagne

1

Numéro ONU

1993

Groupe d'emballage

I

Poids moléculaire

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
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.397
• Point d'éclair (°F): 78.8 °F
• Point d'éclair (°C): 26 °C
• Point d'ébullition (°C): 133°C
• Poids moléculaire: 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