W342106

4-Oxoisophorone

≥98%, FG

• Synonym(s): 2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 4-Oxoisophorone, Ketoisophorone
• Empirical Formula (Hill Notation): C₉H₁₂O₂
• CAS Number: 1125-21-9
• Molecular Weight: 152.19
• FEMA Number: 3421
• Beilstein/REAXYS Number: 2207030
• EC Number: 214-406-2
• Council of Europe no.: 11200
• MDL number: MFCD00043119
• UNSPSC Code: 12164502
• PubChem Substance ID: 24901693
• Flavis number: 7.109
• NACRES: NA.21

Properties

• biological source: synthetic
• Quality Level: 400
• grade: FG; Fragrance grade; Halal; Kosher
• agency: follows IFRA guidelines; meets purity specifications of JECFA
• reg. compliance: EU Regulation 1223/2009; EU Regulation 1334/2008 & 178/2002
• assay: ≥98%
• refractive index: n20/D 1.491 (lit.)
• bp: 222 °C (lit.); 92-94 °C/11 mmHg (lit.)
• mp: 26-28 °C (lit.)
• application(s): flavors and fragrances
• documentation: see Safety & Documentation for available documents
• food allergen: no known allergens
• fragrance allergen: no known allergens
• organoleptic: musty; woody; sweet
• SMILES string: CC1=CC(=O)CC(C)(C)C1=O
• InChI: 1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
• InChI key: AYJXHIDNNLJQDT-UHFFFAOYSA-N

Description

General description

4-Oxoisophorone is a flavor compound found in tobacco and saffron.

Application

<ul>
<li><strong>Characterization of Evodia rutaecarpa (Juss) Benth honey: volatile profile, odor-active compounds and odor properties.</strong> This study investigates the unique aroma compounds in Evodia rutaecarpa honey, identifying 4-Oxoisophorone as a key component influencing its sensory characteristics, crucial for developing enhanced food products with distinct flavors (Li et al., 2024).</li>
<li><strong>Enantioselective Total Synthesis of (R,R)-Blumenol B and d(9)-(R,R)-Blumenol B.</strong> Describes the synthesis of biologically active compounds using 4-Oxoisophorone as a precursor, demonstrating its versatility in chemical synthesis and potential applications in developing pharmaceutical agents (Tan et al., 2022).</li>
<li><strong>The mystery of the butterfly bush Buddleja davidii: How are the butterflies attracted </strong> Explores the chemical attractants of Buddleja davidii, with 4-Oxoisophorone identified as a significant attractant, which could have implications for enhancing biodiversity and garden ecology (Lehner et al., 2022).</li>
</ul>

Safety Information

• pictograms: GHS07
• signalword: Warning
• hcodes: H317
• pcodes: P280 - P302 + P352
• Hazard Classifications: Skin Sens. 1
• Storage Class: 11 - Combustible Solids
• wgk_germany: WGK 1
• ppe: dust mask type N95 (US), Eyeshields, Faceshields, Gloves