Fumaric acid tert-butyl ester - ≥95% , CAS No.135355-96-3

CAS: 135355-96-3 Cat. No.: F336545 Formula: C₈H₁₂O₄ Peso molecolare: 172.18 Numero EC: 964-256-3

GRADE & PURITY ≥95%

Synonyms

(2E)-2-Butenedioic Acid Mono(1,1-dimethylethyl) Ester | (E)-4-tert-Butoxy-4-oxobut-2-enoic Acid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinonimi

(2E)-2-Butenedioic Acid Mono(1,1-dimethylethyl) Ester | (E)-4-tert-Butoxy-4-oxobut-2-enoic Acid

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 504763969
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763969
• Sorrisi canonici: CC(C)(C)OC(=O)C=CC(=O)O
• IUPAC Name: (E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
• InChIKey: BAXKSCVINAKVNE-SNAWJCMRSA-N
• INCHI: 1S/C8H12O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3,(H,9,10)/b5-4+
• Isomeri SMILES: CC(C)(C)OC(=O)/C=C/C(=O)O
• Peso molecolare: 172.18
• Reaxy-Rn: 9119710
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9119710&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 Enoate 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 - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 172.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 172.074 Da
• Monoisotopic Mass: 172.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 210.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 135355-96-3, the molecular formula is C8H12O4, and the molecular weight is 172.18 g/mol. InChIKey BAXKSCVINAKVNE-SNAWJCMRSA-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.