Irone - technical grade, ≥90%(GC), mixture of isomers (mainly the α-isomer) , CAS No.79-69-6

CAS: 79-69-6 Cat. No.: I477146 Fórmula: C₁₄H₂₂O Peso molecular: 206.32 Número EC: 201-219-6

GRADE & PURITY Technical grade, ≥90%(GC), mixture of isomers (mainly the α-isomer)

Synonyms

3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)- | EINECS 201-219-6 | Q27108610 | 4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one | 2,6-cis-(2(1),2(2))-alpha-Ionone, cis- | alpha-Ionone, methyl- | UNII-19V3ECX465 | Ionone 6-Methyl, alpha | D

Storage

Room temperature

Descripción general

Description

Irone is a bioactive compound that is produced by an endophytic fungus in the rhizomes ofIris germanica.

Specifications

Sinónimos

3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)- | EINECS 201-219-6 | Q27108610 | 4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one | 2,6-cis-(2(1),2(2))-alpha-Ionone, cis- | alpha-Ionone, methyl- | UNII-19V3ECX465 | Ionone 6-Methyl, alpha | D

Especificaciones y pureza

technical grade, ≥90%(GC), mixture of isomers (mainly the α-isomer)

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Grado técnico

Pureza

≥90%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC1CC=C(C(C1(C)C)C=CC(=O)C)C
• IUPAC Name: (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
• InChIKey: JZQOJFLIJNRDHK-CMDGGOBGSA-N
• INCHI: 1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+
• Isómeros SMILES: CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C
• WGK Alemania: 2
• RTECS: EN0335000
• Peso molecular: 206.32
• Reaxy-Rn: 2209779
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209779&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Sesquiterpenoid - Ionone derivative - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: enone - methyl ketone

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

• Peso molecular: 206.320 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 206.167 Da
• Monoisotopic Mass: 206.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥90% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

What does technical grade mean?

technical grade indicates that the material has been processed and tested for specialty industrial processing. Specifications focus on the impurities that affect performance in that application — for example, metal content for electronics, particle size for batteries, refractive index for optics, or moisture content for moisture-sensitive processes.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 79-69-6, the molecular formula is C14H22O, and the molecular weight is 206.32 g/mol. InChIKey JZQOJFLIJNRDHK-CMDGGOBGSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.