Butyl valerate - ≥98% , CAS No.591-68-4

CAS: 591-68-4 Cat. No.: B115773 Summenformel: C₉H₁₈O₂ Molekulargewicht: 158.24 EG-Nummer: 209-728-5

GRADE & PURITY ≥98%

Synonyms

AI3-30051 | AKOS015839693 | BUTYL VALERATE [FHFI] | Valeric Acid Butyl Ester | Butyl valerate, >=98% | DTXSID3060455 | FEMA 2217 | Butyl valerate | EINECS 209-728-5 | CHEBI:89761 | Q3374900 | Valeric acid, butyl ester | AS-56529 | n-BUTYL VALERATE | BuCO2

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyme

AI3-30051 | AKOS015839693 | BUTYL VALERATE [FHFI] | Valeric Acid Butyl Ester | Butyl valerate, >=98% | DTXSID3060455 | FEMA 2217 | Butyl valerate | EINECS 209-728-5 | CHEBI:89761 | Q3374900 | Valeric acid, butyl ester | AS-56529 | n-BUTYL VALERATE | BuCO2

Spezifikationen & Reinheit

≥98%

Storage

Desiccated,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488183443
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183443
• Kanonisches Lächeln: CCCCC(=O)OCCCC
• IUPAC Name: butyl pentanoate
• InChIKey: OKJADYKTJJGKDX-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
• Isomere SMILES: CCCCC(=O)OCCCC
• WGK Deutschland: 3
• Molekulargewicht: 158.24
• Reaxy-Rn: 1752236
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752236&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: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water, soluble in alcohol and ether.
• Brechungsindex: 1.4128
• Flammpunkt (°F): 67 °C
• Flammpunkt (°C): 67°C
• Siedepunkt (°C): 186-187°C
• Schmelzpunkt (°C): -92.8°C
• Molekulargewicht: 158.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 99.700
• 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

Referenzen

1. Xiaoman Gong, Yi Shen.  (2022)  Electrochemical conversion of valeric acid on carbon-based materials.  INTERNATIONAL JOURNAL OF ENERGY RESEARCH,  46  (15): (23551-23563).  [PMID:] [10.1002/er.8654]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 591-68-4, the molecular formula is C9H18O2, and the molecular weight is 158.24 g/mol. InChIKey OKJADYKTJJGKDX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.