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

CAS: 127-41-3 Cat. No.: A151316 Summenformel: C₁₃H₂₀O Molekulargewicht: 192.3 EG-Nummer: 204-841-6

QUALITÄT & REINHEIT ≥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

Übersicht

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

Spezifikationen

Synonyme

.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 |

Spezifikationen & Reinheit

≥90%(GC)(mixture of isomers)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥90%(GC)(mixture of isomers)

Namen und Kennungen

Pubchem Sid

504763399

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763399

Kanonisches Lächeln

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+

Isomere SMILES

CC1=CCCC(C1/C=C/C(=O)C)(C)C

WGK Deutschland

2

RTECS

EN0525000

Molekulargewicht

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
    • Klasse Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

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OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

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Zugehörige Ziele (nicht menschlich)

Thrips tabaci (33 Activities)

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Thrips obscuratus (68 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in ethanol fixed oils, propylene glycol. Slightly soluble in alcohol, ether, mineral oi
• Empfindlichkeit: light sensitive
• Brechungsindex: 1.50
• Flammpunkt (°F): 244.4 °F
• Flammpunkt (°C): 118 °C
• Siedepunkt (°C): 148 °C/28 mmHg
• Molekulargewicht: 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

Häufig gestellte Fragen

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.