2,6,6-Trimethyl-2-cyclohexene-1,4-dione

• CAS: 1125-21-9
• Catalog Number: ACM1125219
• Category: Main Products
• Molecular Weight: 152.19
• Molecular Formula: C9H12O2
• Synonyms: 2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)
• Melting Point: 26-28°C
• Flash Point: 94°C
• Density: 1.03
• Solubility: water, 1839 mg/L @ 25 °C (est)
• Appearance: Clear yellow to orange liquid or low melting solid
• Assay: >=99.0%
• EC Number: 214-406-2
• Grade: Pharmaceutical grade or Industrial grade
• MDL Number: MFCD00043119
• Packaging: 100 g
• Refractive Index: 1.4921
• Storage Conditions: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.

Case Study

Safety Assessment of 2,6,6-Trimethyl-2-Cyclohexene-1,4-Dione as A Fragrance Ingredient

Api, A. M., et al. Food and Chemical Toxicology, 2021, 149, 112046.

Several studies have examined the genotoxicity, repeated dose toxicity, reproductive toxicity, local respiratory toxicity, phototoxicity/photoallergenicity, skin sensitization, and environmental safety. Important conclusions from the safety assessment of 2,6,6-trimethyl-2-cyclohexene-1,4-dione include:
· 2,6,6-Trimethylcyclohex-2-ene-1,4-dione is determined as non-genotoxic.
· The repeated dose, reproductive, and local respiratory toxicity endpoints were assessed using the threshold of toxicological concern (TTC) for a Cramer Class II substance, and exposure to 2,6,6-trimethylcyclohex-2-ene-1,4-dione falls below the TTC (0.009 mg/kg/day, 0.009 mg/kg/day, and 0.47 mg/day, respectively).
· The skin sensitization test was conducted using the dermal sensitization threshold (DST) for reactive substances (64 μg/cm2); exposure levels were below the DST.
· The evaluation of phototoxicity/photoallergenicity endpoints was based on ultraviolet (UV) spectra, concluding that 2,6,6-trimethylcyclohex-2-ene-1,4-dione is not expected to exhibit phototoxic/photoallergenic properties.
· Furthermore, according to the International Fragrance Association (IFRA) Environmental Standards, 2,6,6-trimethylcyclohex-2-ene-1,4-dione was found to be non-persistent, non-bioaccumulative, and non-toxic (PBT).

Custom Q&A

What is the molecular formula of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione?

The molecular formula is C9H12O2.

What are the synonyms for 2,6,6-Trimethyl-2-cyclohexene-1,4-dione?

The synonyms are Ketoisophorone, 4-Oxoisophorone, and 2,6,6-Trimethylcyclohex-2-ene-1,4-dione.

Is 2,6,6-Trimethyl-2-cyclohexene-1,4-dione a natural product?

Yes, it is a natural product found in Nicotiana bonariensis, Amauris echeria, and other organisms.

What is the molecular weight of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione?

The molecular weight is 152.19 g/mol.

When was 2,6,6-Trimethyl-2-cyclohexene-1,4-dione created?

It was created on March 27, 2005.

What is the IUPAC name of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione?

The IUPAC name is 2,6,6-trimethylcyclohex-2-ene-1,4-dione.

What is the InChI of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione?

The InChI is InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3.

What is the CAS number of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione?

The CAS number is 1125-21-9.

How many hydrogen bond acceptor counts does 2,6,6-Trimethyl-2-cyclohexene-1,4-dione have?

It has 2 hydrogen bond acceptor counts.

Is 2,6,6-Trimethyl-2-cyclohexene-1,4-dione a canonicalized compound?

Yes, it is a canonicalized compound.