4-Oxoheptanedioic acid - ≥98% , CAS No.502-50-1

CAS: 502-50-1 Cat. No.: O170631 Formula: C₇H₁₀O₅ Molecular Weight: 174.15 Beilstein Registry Number: 1708390 EC Number: 207-941-8

GRADE & PURITY ≥98%

Synonyms

SY257194 | EINECS 207-941-8 | NSC16642 | NSC-16642 | DTXSID40198238 | 4-Oxoheptanedioic acid, 98% | AKOS009156632 | Pimelic acid, 4-keto- | 4-Ketopimelic acid, 4-Oxopimelic acid | 4-Ketopimelic acid | 4-Oxopimelic acid | SCHEMBL25203 | EN300-49153 | FT-07

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY257194 | EINECS 207-941-8 | NSC16642 | NSC-16642 | DTXSID40198238 | 4-Oxoheptanedioic acid, 98% | AKOS009156632 | Pimelic acid, 4-keto- | 4-Ketopimelic acid, 4-Oxopimelic acid | 4-Ketopimelic acid | 4-Oxopimelic acid | SCHEMBL25203 | EN300-49153 | FT-07

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CC(=O)O)C(=O)CCC(=O)O
• IUPAC Name: 4-oxoheptanedioic acid
• InChIKey: UDDSEESQRGPVIL-UHFFFAOYSA-N
• INCHI: 1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)
• Isomeric SMILES: C(CC(=O)O)C(=O)CCC(=O)O
• WGK Germany: 3
• Molecular Weight: 174.15
• Beilstein: 1708390
• Reaxy-Rn: 1708385
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1708385&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: Gamma-keto acids and derivatives Dicarboxylic acids and derivatives Ketones Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain keto acid - Gamma-keto acid - Dicarboxylic acid or derivatives - Ketone - 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: 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

Chemical and Physical Properties

• Melt Point(°C): 142-144 °C (lit.)
• Molecular Weight: 174.150 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 174.053 Da
• Monoisotopic Mass: 174.053 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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 ≥98% 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 502-50-1, the molecular formula is C7H10O5, and the molecular weight is 174.15 g/mol. InChIKey UDDSEESQRGPVIL-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.