Isovaleric anhydride - ≥95%(GC) , CAS No.1468-39-9

CAS: 1468-39-9 Cat. No.: I464093 Fórmula: C₁₀H₁₈O₃ Peso molecular: 186.25 Número EC: 215-994-3

GRADE & PURITY ≥95%(GC)

Synonyms

isovaleric acid anhydride | L6G86855EH | 3-Methylbutyric anhydride | DTXSID70870878 | Epihydrinaldehyde | ISOVALERYL ANHYDRIDE | MFCD00015051 | FT-0627535 | NSC-222371 | Butanoic acid, 3-methyl-, anhydride | UNII-L6G86855EH | Isovaleric anhydride | AKOS02

Storage

Room temperature

Specifications

Sinónimos

isovaleric acid anhydride | L6G86855EH | 3-Methylbutyric anhydride | DTXSID70870878 | Epihydrinaldehyde | ISOVALERYL ANHYDRIDE | MFCD00015051 | FT-0627535 | NSC-222371 | Butanoic acid, 3-methyl-, anhydride | UNII-L6G86855EH | Isovaleric anhydride | AKOS02

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%(GC)

Nombres e identificadores

Sonrisas canónicas

CC(C)CC(=O)OC(=O)CC(C)C

IUPAC Name

3-methylbutanoyl 3-methylbutanoate

InChIKey

FREZLSIGWNCSOQ-UHFFFAOYSA-N

INCHI

1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3

Isómeros SMILES

CC(C)CC(=O)OC(=O)CC(C)C

WGK Alemania

3

Peso molecular

186.25

Reaxy-Rn

1635850

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1635850&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid anhydrides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid anhydride - 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 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

Propiedades químicas y físicas

• Índice de refracción: 1.41
• Punto de inflamación (°F): 195°F
• Punto de inflamación (°C): 91°C
• Punto de ebullición (°C): 215°C
• Punto de fusión (°C): -65℃
• Peso molecular: 186.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 186.126 Da
• Monoisotopic Mass: 186.126 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 163.000
• 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