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

CAS: 3128-07-2 Cat. No.: O135071 分子式: CH₃CO(CH₂)₄CO₂H 分子量: 144.17 EC番号: 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

概要

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

同義語

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

仕様と純度

≥96%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥96%

名前と識別子

パブケム・シド

504756421

パブケム・シド・ウル

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

カノニカル・スマイル

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)

異性体SMILES

CC(=O)CCCCC(=O)O

WGKドイツ

3

分子量

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
    • 分類 Keto acids and derivatives
      • Subclass Medium-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in water
• 感度: Moisture sensitive
• 引火点（°F）: 235.4 °F
• 引火点（°C）: 113 °C
• 沸点（°C）: 158-162 °C
• 融点（°C）: 35-37 °C
• 分子量: 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

よくある質問

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.