Isophorone - 10mM in DMSO , CAS No.78-59-1

CAS: 78-59-1 Cat. No.: I425954 Peso molecular: 138.21 Beilstein Registry Number: 1280721 Número EC: 201-126-0

GRADE & PURITY 10mM in DMSO

Synonyms

3,5,5-Trimethyl-2-cyclohexenone | .alpha.-Isophorone | 3,3,5-trimethyl-cyclohex-5-en-1-one | 1,3,3-TRIMETHYLCYLOHEXEN-5-ONE | AKOS025243269 | I0151 | InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H | Isophoron | NCGC00164006-01 | SCHEMBL22522 | 3,5,

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Isophorone is used as a solvent and as an intermediate in organic synthesis. Isophorone also occurs naturally in cranberries. Isophorone is used as a solvent in some printing inks, paints, lacquers, adhesives, copolymers, coatings, finishings

Specifications

Sinónimos

3, 5, 5-Trimethyl-2-cyclohexenone | .alpha.-Isophorone | 3, 3, 5-trimethyl-cyclohex-5-en-1-one | 1, 3, 3-TRIMETHYLCYLOHEXEN-5-ONE | AKOS025243269 | I0151 | InChI=1/C9H14O/c1-7-4-8(10)6-9(2, 3)5-7/h4H, 5-6H2, 1-3H | Isophoron | NCGC00164006-01 | SCHEMBL22522 | 3, 5,

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)CC(C1)(C)C
• IUPAC Name: 3,5,5-trimethylcyclohex-2-en-1-one
• InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
• INCHI: 1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
• Isómeros SMILES: CC1=CC(=O)CC(C1)(C)C
• WGK Alemania: 1
• RTECS: GW7700000
• Número ONU: 1993
• Grupo de embalaje: I
• Peso molecular: 138.21
• Beilstein: 1280721
• Reaxy-Rn: 1280721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1280721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• External Descriptors: cyclic ketone - enone

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Índice de refracción: 1.476
• Punto de inflamación (°F): 204.8 °F
• Punto de inflamación (°C): 96 °C
• Punto de ebullición (°C): 213-214°C
• Punto de fusión (°C): -8°C
• Peso molecular: 138.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.104 Da
• Monoisotopic Mass: 138.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 187.000
• 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

Referencias

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