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

CAS: 1515-76-0 Cat. No.: A463003 Summenformel: C₆H₈O₂ Molekulargewicht: 112.13 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥95%, mixture of cis and trans isomers

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

528754346

Kanonisches Lächeln

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+

Isomere SMILES

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

WGK Deutschland

3

RTECS

EJ1225000

UN-Nummer

1992

Verpackungsgruppe

III

Molekulargewicht

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
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Ebene5 Carboxylic acid esters
          • Ebene6 Enol esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.469
• Flammpunkt (°F): 91.4 °F
• Flammpunkt (°C): 33 °C
• Molekulargewicht: 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