5-Acetylvaleric acid - ≥96% , CAS No.3128-07-2

CAS: 3128-07-2 Cat. No.: O135071 Fórmula: CH₃CO(CH₂)₄CO₂H Peso molecular: 144.17 Número CE: 221-512-2

GRADE & PURITY ≥96%

Synonyms

AKOS006223971 | 1-(4-Fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]-3-azetidinecarboxylic acid | NSC 167591 | CHEBI:179403 | DTXSID20953322 | EINECS 221-512-2 | J-018358 | LY-2584702 (free base) | 6-oxo-n-heptanoic acid | Reax disperser | DS-146

Storage

Room temperature,Argon charged

Shipped In

Normal

Visão geral

6-Oxoheptanoic acid is a monocarboxylic acid with acyl functional group. Mass spectrometric characterization of 6-oxoheptanoic acid by electrospray ionization coupled to a triple quadrupole and TOF analyzer hybrid system has been reported.

Specifications

Sinónimos

AKOS006223971 | 1-(4-Fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]-3-azetidinecarboxylic acid | NSC 167591 | CHEBI:179403 | DTXSID20953322 | EINECS 221-512-2 | J-018358 | LY-2584702 (free base) | 6-oxo-n-heptanoic acid | Reax disperser | DS-146

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

Pubchem Sid

504756421

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756421

Sorrisos canónicos

CC(=O)CCCCC(=O)O

IUPAC Name

6-oxoheptanoic acid

InChIKey

IZOQMUVIDMLRDC-UHFFFAOYSA-N

INCHI

1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)

SMILES isoméricas

CC(=O)CCCCC(=O)O

WGK Alemanha

3

Peso molecular

144.17

Reaxy-Rn

1362931

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1362931&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Medium-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Medium-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain keto acids and derivatives
• Alternative Parents: Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain keto 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 keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
• 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: Soluble in water
• Sensibilidade: Moisture sensitive
• Ponto de inflamação (°F): 235.4 °F
• Ponto de inflamação (°C): 113 °C
• Ponto de ebulição (°C): 158-162 °C
• Ponto de fusão (°C): 35-37 °C
• Peso molecular: 144.170 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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?

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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 3128-07-2, the molecular formula is C7H12O3, and the molecular weight is 144.17 g/mol. InChIKey IZOQMUVIDMLRDC-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.