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

CAS: 75-98-9 Cat. No.: P101329 Peso molecular: 102.13 Beilstein Registry Number: 969480 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504751090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751090
• Sonrisas canónicas: 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)
• Isómeros SMILES: CC(C)(C)C(=O)O
• WGK Alemania: 1
• RTECS: TO7700000
• Número ONU: 3261
• Grupo de embalaje: I
• Peso molecular: 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
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in alcohol, ether. Slightly soluble in water
• Sensibilidad: Moisture sensitive
• Punto de congelación (°C): 34 °C
• Punto de inflamación (°F): 147.2 °F
• Punto de inflamación (°C): 63℃
• Punto de ebullición (°C): 163-164°C
• Punto de fusión (°C): 34°C
• Peso molecular: 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

Referencias

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