Butyl Acetoacetate - ≥96% , CAS No.591-60-6

CAS: 591-60-6 Cat. No.: B152871 Summenformel: C₈H₁₄O₃ Molekulargewicht: 158.2 Beilstein Registry Number: 3(4)1536

GRADE & PURITY ≥96%

Synonyms

BRN 1761408 | ACETOACETIC ACID N-BUTYL ESTER | Butyl 3-oxobutanoate | ethyl-2-ethyl acetoacetate | BUTYL ACETOACETATE [FHFI] | 3-oxo-butyric acid butyl ester | 1-butyl acetoacetate | AKOS003808394 | NSC97211 | NSC-97211 | Acetoacetic Acid Butyl Ester | 2W

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

BRN 1761408 | ACETOACETIC ACID N-BUTYL ESTER | Butyl 3-oxobutanoate | ethyl-2-ethyl acetoacetate | BUTYL ACETOACETATE [FHFI] | 3-oxo-butyric acid butyl ester | 1-butyl acetoacetate | AKOS003808394 | NSC97211 | NSC-97211 | Acetoacetic Acid Butyl Ester | 2W

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

488181386

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181386

Kanonisches Lächeln

CCCCOC(=O)CC(=O)C

IUPAC Name

butyl 3-oxobutanoate

InChIKey

REIYHFWZISXFKU-UHFFFAOYSA-N

INCHI

1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3

Isomere SMILES

CCCCOC(=O)CC(=O)C

RTECS

AK5100000

Molekulargewicht

158.2

Beilstein

3(4)1536

Reaxy-Rn

1761408

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1761408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - 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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.43
• Flammpunkt (°C): 85°C(lit.)
• Siedepunkt (°C): 214 °C
• Molekulargewicht: 158.190 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 591-60-6, the molecular formula is C8H14O3, and the molecular weight is 158.2 g/mol. InChIKey REIYHFWZISXFKU-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.