Monobutyl Itaconate - ≥95%(GC) , CAS No.6439-57-2

CAS: 6439-57-2 Cat. No.: M158254 Formule: C₉H₁₄O₄ Poids moléculaire: 186.21 Numéro CE: 675-796-1

GRADE & PURITY ≥95%(GC)

Synonyms

beta-Butyl Itaconate | 4-butoxy-2-methylidene-4-oxobutanoic acid | Mono-n-butyl itaconate | Butanedioic acid, methylene-, monobutyl ester | Itaconic Acid Monobutyl Ester | 4-butoxy-2-methylene-4-oxobutanoic acid | 4-Butyl Methylenesuccinate | Monobutyl It

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

beta-Butyl Itaconate | 4-butoxy-2-methylidene-4-oxobutanoic acid | Mono-n-butyl itaconate | Butanedioic acid, methylene-, monobutyl ester | Itaconic Acid Monobutyl Ester | 4-butoxy-2-methylene-4-oxobutanoic acid | 4-Butyl Methylenesuccinate | Monobutyl It

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

Pubchem Sid

488187566

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187566

Sourires canoniques

CCCCOC(=O)CC(=C)C(=O)O

IUPAC Name

4-butoxy-2-methylidene-4-oxobutanoic acid

InChIKey

VVAAYFMMXYRORI-UHFFFAOYSA-N

INCHI

1S/C9H14O4/c1-3-4-5-13-8(10)6-7(2)9(11)12/h2-6H2,1H3,(H,11,12)

Isomères SMILES

CCCCOC(=O)CC(=C)C(=O)O

Poids moléculaire

186.21

Reaxy-Rn

2088651

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2088651&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Branched fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Branched fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 33 °C
• Poids moléculaire: 186.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 186.089 Da
• Monoisotopic Mass: 186.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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