Isopropenyl methyl ketone - ≥95%, contains HQ as stabilizer , CAS No.814-78-8

CAS: 814-78-8 Cat. No.: I107938 Peso molecular: 84.12 Beilstein Registry Number: 1(4)3462 Número EC: 212-405-1

GRADE & PURITY ≥95%, contains HQ as stabilizer

Synonyms

3- Methyl-3- butene-2- one (methyl isopropenyl ketone) | 3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE | Methyl isopropenyl ketone, inhibited | A840140 | 4-01-00-03462 (Beilstein Handbook Reference) | METHYL ISOPROPENYL KETONE [HSDB] | 3-Methyl-3-buten

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

Specifications

Sinónimos

3- Methyl-3- butene-2- one (methyl isopropenyl ketone) | 3-BUTEN, 2-ONE, 3-METHYL METHYL, ISOPROPENYL, KETONE | Methyl isopropenyl ketone, inhibited | A840140 | 4-01-00-03462 (Beilstein Handbook Reference) | METHYL ISOPROPENYL KETONE [HSDB] | 3-Methyl-3-buten

Especificaciones y pureza

≥95%, contains HQ as stabilizer

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

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Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=C)C(=O)C
• IUPAC Name: 3-methylbut-3-en-2-one
• InChIKey: ZGHFDIIVVIFNPS-UHFFFAOYSA-N
• INCHI: 1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
• Isómeros SMILES: CC(=C)C(=O)C
• RTECS: EN0175000
• Número ONU: 1246
• Grupo de embalaje: II
• Peso molecular: 84.12
• Beilstein: 1(4)3462
• Reaxy-Rn: 1071241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071241&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Alpha-branched alpha,beta-unsaturated ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Alpha-branched alpha,beta-unsaturated ketones
• Alternative Parents: Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-branched alpha,beta-unsaturated-ketone - Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (4.7%), ethanol, acetone, and ether.
• Sensibilidad: light sensitive; heat sensitive
• Índice de refracción: 1.42
• Punto de inflamación (°C): 9°C
• Punto de ebullición (°C): 100°C
• Peso molecular: 84.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.0575 Da
• Monoisotopic Mass: 84.0575 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 81.900
• 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