Propylmalonic acid - ≥98% , CAS No.616-62-6

CAS: 616-62-6 Cat. No.: P346487 Formula: C₆H₁₀O₄ Molecular Weight: 146.14 EC Number: 884-759-0 PubChem CID: 12027

GRADE & PURITY ≥98%

Synonyms

Benzene, 1-ethoxy-2-ethynyl- | AKOS006276725 | 2-Propyl-malonic acid | Propanedioic acid, propyl- | VQDJODAWOFNASI-UHFFFAOYSA-N | 2-propylpropanedioic acid | AS-13523 | 2-Propylmalonic acid # | SCHEMBL31607 | O10851 | FT-0637117 | SY102419 | FT-0693889 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzene, 1-ethoxy-2-ethynyl- | AKOS006276725 | 2-Propyl-malonic acid | Propanedioic acid, propyl- | VQDJODAWOFNASI-UHFFFAOYSA-N | 2-propylpropanedioic acid | AS-13523 | 2-Propylmalonic acid # | SCHEMBL31607 | O10851 | FT-0637117 | SY102419 | FT-0693889 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Product Properties

pKa

pKa: 2.99 at 25° C

Names and Identifiers

Pubchem Sid

504752247

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752247

Canonical Smiles

CCCC(C(=O)O)C(=O)O

IUPAC Name

2-propylpropanedioic acid

InChIKey

VQDJODAWOFNASI-UHFFFAOYSA-N

INCHI

1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

Isomeric SMILES

CCCC(C(=O)O)C(=O)O

PubChem CID

12027

Molecular Weight

146.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - 1,3-dicarbonyl compound - Dicarboxylic 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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• 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

• Refractive Index: n20D1.47 (Predicted)
• Boil Point(°C): ~325.8° C at 760 mmHg (Predicted)
• Melt Point(°C): 152-155° C
• Molecular Weight: 146.140 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 146.058 Da
• Monoisotopic Mass: 146.058 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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 616-62-6, the molecular formula is C6H10O4, and the molecular weight is 146.14 g/mol. InChIKey VQDJODAWOFNASI-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.