Pinic Acid - ≥95%, Mixture of Diastereomers , CAS No.28664-02-0

CAS: 28664-02-0 Cat. No.: P340784 Molecular Weight: 186.21

GRADE & PURITY ≥95%, Mixture of Diastereomers

Synonyms

(3-carboxy-2,2-dimethyl-cyclobutyl)-acetic acid | DTXSID20951323 | MLS002637644 | Pinic acid | 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid | SCHEMBL6152852 | CYCLOBUTANEACETIC ACID, 3-CARBOXY-2,2-DIMETHYL- | Cis-Pinic Acid | NSC2802 | NSC-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Pinic Acid (Diastereomeric Mixture) can be used to prepare pinic acid diamides as herbicides.

Specifications

Synonyms

(3-carboxy-2, 2-dimethyl-cyclobutyl)-acetic acid | DTXSID20951323 | MLS002637644 | Pinic acid | 3-(carboxymethyl)-2, 2-dimethylcyclobutane-1-carboxylic acid | SCHEMBL6152852 | CYCLOBUTANEACETIC ACID, 3-CARBOXY-2, 2-DIMETHYL- | Cis-Pinic Acid | NSC2802 | NSC-

Specifications & Purity

≥95%, Mixture of Diastereomers

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504751904
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751904
• Canonical Smiles: CC1(C(CC1C(=O)O)CC(=O)O)C
• IUPAC Name: 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
• InChIKey: LEVONNIFUFSRKZ-UHFFFAOYSA-N
• INCHI: 1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
• Isomeric SMILES: CC1(C(CC1C(=O)O)CC(=O)O)C
• Molecular Weight: 186.21
• Reaxy-Rn: 1955350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1955350&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Acetonitrile (slightly) and Methanol (slightly).
• Sensitivity: light sensitive
• Melt Point(°C): >54° C (dec.)
• Molecular Weight: 186.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 186.089 Da
• Monoisotopic Mass: 186.089 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1