Dibutyl Fumarate - ≥98%(GC) , CAS No.105-75-9

CAS: 105-75-9 Cat. No.: D155172 Fórmula: C₁₂H₂₀O₄ Peso molecular: 228.29 Beilstein Registry Number: 2(4)2210 Número EC: 203-327-9

GRADE & PURITY ≥98%(GC)

Synonyms

F0001-2446 | Stafex DBF | WLN: 4OV1U1VO4-T | Staflex DBF | Dibutylester kyseliny fumarove | Di-n-butyl fumarate | EC 203-327-9 | 2-Butenedioic acid, dibutyl ester, (2E)- | CQM31Z1NU9 | (E)-dibutyl butenedioate | Fumaric acid, dibutyl ester | MFCD00065141

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

F0001-2446 | Stafex DBF | WLN: 4OV1U1VO4-T | Staflex DBF | Dibutylester kyseliny fumarove | Di-n-butyl fumarate | EC 203-327-9 | 2-Butenedioic acid, dibutyl ester, (2E)- | CQM31Z1NU9 | (E)-dibutyl butenedioate | Fumaric acid, dibutyl ester | MFCD00065141

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

488195192

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195192

Sonrisas canónicas

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

IUPAC Name

dibutyl (E)-but-2-enedioate

InChIKey

JBSLOWBPDRZSMB-BQYQJAHWSA-N

INCHI

1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

Isómeros SMILES

CCCCOC(=O)/C=C/C(=O)OCCCC

RTECS

LT1225000

Peso molecular

228.29

Beilstein

2(4)2210

Reaxy-Rn

10662959

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10662959&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - 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 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

Objetivos asociados (no humanos)

Aspergillus niger (16508 Activities)

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

Candida albicans (78123 Activities)

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Mucor mucedo (338 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Soluble in Chloroform,Acetone
• Índice de refracción: 1.45
• Punto de inflamación (°F): 142°C(lit.)
• Punto de inflamación (°C): 142°C(lit.)
• Punto de ebullición (°C): 285°C(lit.)
• Punto de fusión (°C): -18°C(lit.)
• Peso molecular: 228.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 228.136 Da
• Monoisotopic Mass: 228.136 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105-75-9, the molecular formula is C12H20O4, and the molecular weight is 228.29 g/mol. InChIKey JBSLOWBPDRZSMB-BQYQJAHWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.