Ethyl isovalerate - ≥99.7%, Mixture of isomers , CAS No.108-64-5

CAS: 108-64-5 Cat. No.: E108585 Summenformel: C₇H₁₄O₂ Molekulargewicht: 130.18 Beilstein Registry Number: 1744677 EG-Nummer: 203-602-3

QUALITÄT & REINHEIT ≥99.7%, Mixture of isomers

Synonyms

ETHYL ISOVALERATE|108-64-5|Ethyl 3-methylbutanoate|Ethyl 3-methylbutyrate|Ethylisovalerate|Ethyl isopentanoate|Isovaleric acid, ethyl ester|Butanoic acid, 3-methyl-, ethyl ester|Ethyl beta-methylbutyrate|Ethyl isovalerianate|3-Methylbutyric acid ethyl est

Storage

Room temperature

Shipped In

FedEx DG Service

Spezifikationen

Synonyme

ETHYL ISOVALERATE | 108-64-5 | Ethyl 3-methylbutanoate | Ethyl 3-methylbutyrate | Ethylisovalerate | Ethyl isopentanoate | Isovaleric acid, ethyl ester | Butanoic acid, 3-methyl-, ethyl ester | Ethyl beta-methylbutyrate | Ethyl isovalerianate | 3-Methylbutyric acid ethyl est

Spezifikationen & Reinheit

≥99.7%, Mixture of isomers

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥99.7%

Namen und Kennungen

Pubchem Sid

504751521

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751521

Kanonisches Lächeln

CCOC(=O)CC(C)C

IUPAC Name

ethyl 3-methylbutanoate

InChIKey

PPXUHEORWJQRHJ-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

CCOC(=O)CC(C)C

WGK Deutschland

2

RTECS

NY1504000

UN-Nummer

1993

Verpackungsgruppe

I

Molekulargewicht

130.18

Beilstein

1744677

Reaxy-Rn

1744677

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744677&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water, miscible in alcohol, ether and benzene.
• Brechungsindex: 1.397
• Flammpunkt (°F): 80.6 °F
• Flammpunkt (°C): 26℃
• Siedepunkt (°C): 131-133°C
• Schmelzpunkt (°C): -99°C
• Molekulargewicht: 130.180 g/mol
• XLogP3: 1.700
• 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: 86.900
• 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