1-Acetoxy-1,3-butadiene - ≥95%, mixture of cis and trans isomers , CAS No.1515-76-0

CAS: 1515-76-0 Cat. No.: A463003 Fórmula: C₆H₈O₂ Peso molecular: 112.13 Número CE: 216-159-6

GRADE & PURITY ≥95%, mixture of cis and trans isomers

Synonyms

1,3-Butadienyl acetate, (1E)- | 3-methyl-2-pyrazoline-5-one | UNII-N96404R1FH | Butadienyl acetate | 1,3-Butadienylester kyseliny octove | di-iso-propylether | [(1E)-buta-1,3-dienyl] acetate | Isopropylester kyseliny chlormravenci [Czech] | Q27259361 | tr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

1,3-Butadienyl acetate, (1E)- | 3-methyl-2-pyrazoline-5-one | UNII-N96404R1FH | Butadienyl acetate | 1,3-Butadienylester kyseliny octove | di-iso-propylether | [(1E)-buta-1,3-dienyl] acetate | Isopropylester kyseliny chlormravenci [Czech] | Q27259361 | tr

Especificações e pureza

≥95%, mixture of cis and trans isomers

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

528754346

Sorrisos canónicos

CC(=O)OC=CC=C

IUPAC Name

[(1E)-buta-1,3-dienyl] acetate

InChIKey

NMQQBXHZBNUXGJ-SNAWJCMRSA-N

INCHI

1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3/b5-4+

SMILES isoméricas

CC(=O)O/C=C/C=C

WGK Alemanha

3

RTECS

EJ1225000

Número UN

1992

Grupo de embalagem

III

Peso molecular

112.13

Reaxy-Rn

1743394

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743394&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Enol esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Enol esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enol ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.
• 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

Propriedades químicas e físicas

• Índice de refração: 1.469
• Ponto de inflamação (°F): 91.4 °F
• Ponto de inflamação (°C): 33 °C
• Peso molecular: 112.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 114.000
• 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