Synonym: 2,6,6-Trimethyl-2-cyclohexene-1,4-dione; 4-Oxoisophorone; Ketoisophorone
CAS Number: 1125-21-9
Empirical Formula (Hill Notation): C9H12O2
Molecular Weight: 152.19
EC Number: 214-406-2
MDL Number: MFCD00043119
Linear Formula: C9H12O2
Product Type: Chemical
| agency |
follows IFRA guidelines |
| |
meets purity specifications of JECFA |
| application(s) |
flavors and fragrances |
| assay |
≥98% |
| biological source |
synthetic |
| bp |
222 °C (lit.) |
| |
92-94 °C/11 mmHg (lit.) |
| documentation |
see Safety & Documentation for available documents |
| food allergen |
no known allergens |
| fragrance allergen |
no known allergens |
| grade |
FG |
| |
Fragrance grade |
| |
Halal |
| |
Kosher |
| InChI |
1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 |
| InChI key |
AYJXHIDNNLJQDT-UHFFFAOYSA-N |
| mp |
26-28 °C (lit.) |
| organoleptic |
musty; woody; sweet |
| Quality Level |
300  |
| |
400 |
| refractive index |
n20/D 1.491 (lit.) |
| reg. compliance |
EU Regulation 1223/2009 |
| |
EU Regulation 1334/2008 & 178/2002 |
| SMILES string |
CC1=CC(=O)CC(C)(C)C1=O |
| Application: |
<ul><BR/> <li><strong>Characterizat<WBR>ion 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 (<A class="External" onClick="cmCreateManualPageviewTag('doi.org - W342106 ALDRICH', 'EXTERNAL LINKS', 'https://doi.org/10.1002/jsfa.13088', window.location);" rel="nofollow" href="https://doi.org/10.1002/jsfa.13088">Li et al., 2024</A><img src="/images/pixel.png">).</li><BR/> <li><strong>Enantioselect<WBR>ive 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 (<A class="External" onClick="cmCreateManualPageviewTag('doi.org - W342106 ALDRICH', 'EXTERNAL LINKS', 'https://doi.org/10.3390/molecules27217294', window.location);" rel="nofollow" href="https://doi.org/10.3390/molecules27217294">Tan et al., 2022</A><img src="/images/pixel.png">).</li><BR/> <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 (<A class="External" onClick="cmCreateManualPageviewTag('doi.org - W342106 ALDRICH', 'EXTERNAL LINKS', 'https://doi.org/10.3389/fpls.2022.994851', window.location);" rel="nofollow" href="https://doi.org/10.3389/fpls.2022.994851">Lehner et al., 2022</A><img src="/images/pixel.png">).</li><BR/></ul> |
| General description: |
4-Oxoisophorone is a flavor compound found in tobacco and saffron. |
| Packaging: |
1 kg in glass bottle |
| Packaging: |
100 g in glass bottle |
| Packaging: |
5 kg in poly drum |
| Symbol |
 GHS07 |
| Signal word |
Warning |
| Hazard statements |
H317 |
| Precautionary statements |
P280 - P302 + P352 |
| Hazard Codes |
Xn |
| Risk Statements |
22-43 |
| Safety Statements |
26-36/37 |
| RIDADR |
NONH for all modes of transport |
| WGK Germany |
WGK 3 |
| Purity |
≥98% |
| bp |
222 °C (lit.); 92-94 °C/11 mmHg (lit.) |
| mp |
26-28 °C (lit.) |
| Refractive Index |
n20/D 1.491 (lit.) |
| FEMA Number |
3421 |
| UNSPSC |
12164502 |
