Isophorone - ≥97% , CAS No.78-59-1

CAS: 78-59-1 Cat. No.: I110612 Formula: C₉H₁₄O Molecular Weight: 138.21 Beilstein Registry Number: 1280721 EC Number: 201-126-0

GRADE & PURITY ≥97%

Synonyms

3,5,5-Trimethyl-2-cyclohexen-1-one

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Overview

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

Synonyms

3,5,5-Trimethyl-2-cyclohexen-1-one

Specifications & Purity

≥97%

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488180091

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180091

Canonical Smiles

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

Isomeric SMILES

CC1=CC(=O)CC(C1)(C)C

WGK Germany

1

RTECS

GW7700000

UN Number

1993

Packing Group

I

Molecular Weight

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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (12g/L)
• Sensitivity: Light sensitive.
• Refractive Index: 1.476
• Flash Point(°F): 204.8 °F
• Flash Point(°C): 96 °C
• Boil Point(°C): 213-214°C
• Melt Point(°C): -8°C
• Molecular Weight: 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