α-Ionone (Isomer mixture) - ≥90%(GC)(mixture of isomers) , CAS No.127-41-3

CAS: 127-41-3 Cat. No.: A151316 Fórmula: C₁₃H₂₀O Peso molecular: 192.3 Número EC: 204-841-6

GRADE & PURITY ≥90%(GC)(mixture of isomers)

Synonyms

.ALPHA.-IONONE [FHFI] | AI3-16056 | Cyclocitrylideneacetone, alpha- | alpha-Ionone, natural, >=86% | alpha-(E)-ionone | EINECS 238-362-9 | 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)- | alpha-Ionon | W-108383 | A889200 | EINECS 250-293-6 |

Storage

Room temperature

Shipped In

Normal

Descripción general

α-Ionone is one of the key volatile constituents of the oil from whitefly (Syngonium podophyllum Schott).

Specifications

Sinónimos

.ALPHA.-IONONE [FHFI] | AI3-16056 | Cyclocitrylideneacetone, alpha- | alpha-Ionone, natural, >=86% | alpha-(E)-ionone | EINECS 238-362-9 | 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)- | alpha-Ionon | W-108383 | A889200 | EINECS 250-293-6 |

Especificaciones y pureza

≥90%(GC)(mixture of isomers)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥90%(GC)(mixture of isomers)

Nombres e identificadores

• Pubchem Sid: 504763399
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763399
• Sonrisas canónicas: CC1=CCCC(C1C=CC(=O)C)(C)C
• IUPAC Name: (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
• InChIKey: UZFLPKAIBPNNCA-BQYQJAHWSA-N
• INCHI: 1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
• Isómeros SMILES: CC1=CCCC(C1/C=C/C(=O)C)(C)C
• WGK Alemania: 2
• RTECS: EN0525000
• Peso molecular: 192.3
• Reaxy-Rn: 2046084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046084&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 - ionone

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

Objetivos asociados (humanos)

PC-3 (62116 Activities)

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LNCaP (8286 Activities)

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DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)

Discover Target: DGAT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Thrips tabaci (33 Activities)

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Thrips obscuratus (68 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in ethanol fixed oils, propylene glycol. Slightly soluble in alcohol, ether, mineral oi
• Sensibilidad: light sensitive
• Índice de refracción: 1.50
• Punto de inflamación (°F): 244.4 °F
• Punto de inflamación (°C): 118 °C
• Punto de ebullición (°C): 148 °C/28 mmHg
• Peso molecular: 192.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 192.151 Da
• Monoisotopic Mass: 192.151 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 282.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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 isomeric composition of this product?

This product is supplied at ≥90%, GC)(mixture of isomers. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 127-41-3, the molecular formula is C13H20O, and the molecular weight is 192.3 g/mol. InChIKey UZFLPKAIBPNNCA-BQYQJAHWSA-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.