5-Oxohexanoic Acid - ≥98%(GC) , CAS No.3128-06-1

CAS: 3128-06-1 Cat. No.: O159987 Fórmula: C₆H₁₀O₃ Peso molecular: 130.14 Número CE: 221-511-7

GRADE & PURITY ≥98%(GC)

Synonyms

.delta.-Ketocaproic acid | 5-OXOHEXANOIC ACID | 5-oxohexanoic acid;4-Acetylbutyric Acid | EINECS 221-511-7 | SY015106 | Z147652222 | K0014 | 5-oxocaproic acid | 5-oxo-caproic acid | 5-Oxohexanoate | gamma-Acetylbutyrate | .DELTA.-KETOHEXANOIC ACID | 4-Ace

Storage

Room temperature

Shipped In

Normal

Visão geral

Application

4-Acetylbutyric acid may be used in the preparation of the following compounds:5-hydroxyhexanoic acid；6-methyl1-3,4-dihydro-pyran-2-one, precursor for 5-acetyl-tetrahydro-2-(3H)-furanone；substituted N-aminolactams；(±)-5-methyl-δ-valerolactone

Specifications

Sinónimos

.delta.-Ketocaproic acid | 5-OXOHEXANOIC ACID | 5-oxohexanoic acid;4-Acetylbutyric Acid | EINECS 221-511-7 | SY015106 | Z147652222 | K0014 | 5-oxocaproic acid | 5-oxo-caproic acid | 5-Oxohexanoate | gamma-Acetylbutyrate | .DELTA.-KETOHEXANOIC ACID | 4-Ace

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

488182471

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182471

Sorrisos canónicos

CC(=O)CCCC(=O)O

IUPAC Name

5-oxohexanoic acid

InChIKey

MGTZCLMLSSAXLD-UHFFFAOYSA-N

INCHI

1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)

SMILES isoméricas

CC(=O)CCCC(=O)O

Peso molecular

130.14

Reaxy-Rn

385840

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385840&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Oxo fatty acids

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

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water, chloroform and methanol.
• Índice de refração: 1.4430 to 1.4470
• Ponto de ebulição (°C): 160 °C/14 mmHg
• Ponto de fusão (°C): 14 °C
• Peso molecular: 130.139 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 117.000
• 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

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 3128-06-1, the molecular formula is C6H10O3, and the molecular weight is 130.14 g/mol. InChIKey MGTZCLMLSSAXLD-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.