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

CAS: 3128-07-2 Cat. No.: O135071 Formula: CH₃CO(CH₂)₄CO₂H Molecular Weight: 144.17 EC Number: 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

Overview

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

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

Specifications & Purity

≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Pubchem Sid

504756421

Pubchem Sid Url

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

Canonical Smiles

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)

Isomeric SMILES

CC(=O)CCCCC(=O)O

WGK Germany

3

Molecular Weight

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Moisture sensitive
• x_flash_point_drop_fahrenheit: 235.4 °F
• x_flash_point_drop_centigrade: 113 °C
• x_boil_point_char: 158-162 °C
• x_melt_point_char: 35-37 °C
• Molecular Weight: 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

Frequently Asked Questions

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.