Pivalic acid（PA） - ≥99% , CAS No.75-98-9

CAS: 75-98-9 Cat. No.: P101329 Molecular Weight: 102.13 Beilstein Registry Number: 969480 EC Number: 200-922-5

GRADE & PURITY ≥99%

Synonyms

EC 200-922-5 | trimethyl acetic acid | EN300-21285 | PIV | Tox21_200425 | Neopentanoic acid | Pivalic acid; | P0461 | tert-Butyl carboxylic acid | Pivalinsaure | PivOH | PIVALIC ACID [MI] | A838577 | D78007 | MFCD00004194 | Kyselina pivalova | pivaloic ac

Storage

Room temperature

Shipped In

Normal

Overview

Pivalic acid can be employed:

· As a co-catalyst with palladium for the arylation of unactivated arenes and N-heterocycles.

· As an additive to facilitate the carbonylative suzuki reactions to synthesize biaryl ketones from aryl iodides and arylboronic acids by using palladium nanoparticles as catalyst.

· In the cyclization reaction of benzamides with alkynes to synthesize isoquinolones in the presence of 8-aminoquinoline ligand and cobalt catalyst.

Specifications

Synonyms

EC 200-922-5 | trimethyl acetic acid | EN300-21285 | PIV | Tox21_200425 | Neopentanoic acid | Pivalic acid; | P0461 | tert-Butyl carboxylic acid | Pivalinsaure | PivOH | PIVALIC ACID [MI] | A838577 | D78007 | MFCD00004194 | Kyselina pivalova | pivaloic ac

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751090
• Canonical Smiles: CC(C)(C)C(=O)O
• IUPAC Name: 2,2-dimethylpropanoic acid
• InChIKey: IUGYQRQAERSCNH-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
• Isomeric SMILES: CC(C)(C)C(=O)O
• WGK Germany: 1
• RTECS: TO7700000
• UN Number: 3261
• Packing Group: I
• Molecular Weight: 102.13
• Beilstein: 969480
• Reaxy-Rn: 969480
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969480&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - 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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• External Descriptors: Branched 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

Associated Targets(Human)

K562 (73714 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FFAR3 Tchem Free fatty acid receptor 3 (304 Activities)

Discover Target: FFAR3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, ether. Slightly soluble in water
• Sensitivity: Moisture sensitive
• Freezing Point(°C): 34 °C
• Flash Point(°F): 147.2 °F
• Flash Point(°C): 63℃
• Boil Point(°C): 163-164°C
• Melt Point(°C): 34°C
• Molecular Weight: 102.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 78.600
• 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

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