Isovaleric acid - Standard for GC, ≥99.5%(GC) , CAS No.503-74-2

CAS: 503-74-2 Cat. No.: I108280 Fórmula: C₅H₁₀O₂ Peso molecular: 102.13 Beilstein Registry Number: 1098522 Número EC: 207-975-3

CALIDAD & PUREZA Standard for GC, ≥99.5%(GC)

Synonyms

ISOVALERIC ACID (MART.) | Isobutyl formic acid | 3,4-Diisovaleryl adrenaline | BCP32116 | b-Methylbutyric acid | CAS-503-74-2 | CHEBI:28484 | DELPHINIC-ACID | EN300-19718 | 3-Methylbutyric acid | 3-methyl-butyric acid | 3-Methylbutyric acid: isopropyl-Ace

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

ISOVALERIC ACID (MART.) | Isobutyl formic acid | 3,4-Diisovaleryl adrenaline | BCP32116 | b-Methylbutyric acid | CAS-503-74-2 | CHEBI:28484 | DELPHINIC-ACID | EN300-19718 | 3-Methylbutyric acid | 3-methyl-butyric acid | 3-Methylbutyric acid: isopropyl-Ace

Especificaciones y pureza

Standard for GC, ≥99.5%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Standard for GC

Pureza

≥99.5%(GC)

Nombres e identificadores

Pubchem Sid

508813458

Sonrisas canónicas

CC(C)CC(=O)O

IUPAC Name

3-methylbutanoic acid

InChIKey

GWYFCOCPABKNJV-UHFFFAOYSA-N

INCHI

1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

Isómeros SMILES

CC(C)CC(=O)O

WGK Alemania

1

RTECS

NY1400000

Número ONU

UN 3265

Grupo de embalaje

II

Peso molecular

102.13

Beilstein

1098522

Reaxy-Rn

1098522

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase 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
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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 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: 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 (no humanos)

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

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

Slc22a20 Solute carrier family 22 member 20 (86 Activities)

Discover Target: Slc22a20

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.399-1.407
• Punto de inflamación (°F): 70℃
• Punto de inflamación (°C): 70℃
• Punto de ebullición (°C): 176°C
• Punto de fusión (°C): -35°C
• Peso molecular: 102.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 66.500
• 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