dihydroisophorone
3,5,5-trimethylcyclohexanone
Identification
| Name | dihydroisophorone |
| IUPAC | 3,3,5-trimethylcyclohexan-1-one |
| CAS Number | 873-94-9 |
| EINECS | 212-855-9 |
| FDA UNII | QXG9U7N202 |
| Molecular Formula | C9 H16 O |
| Molecular Weight | 140.22572000 |
| MDL Number | MFCD00019466 |
| Nikkaji Number | J68.885A |
| Beilstein | 0507452 |
Regulatory
| DG SANTE Food Flavourings | 07.203 3,3,5-trimethylcyclohexan-1-one |
Physical Properties
| Appearance | colorless clear liquid (est) |
| Assay | 95.00 to 100.00 |
| Additional Assay Information | racemate |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.88800 to 0.89400 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.389 to 7.439 |
| Refractive Index | 1.44200 to 1.44800 @ 20.00 °C. |
| Melting Point | -10.00 °C. @ 760.00 mm Hg |
| Boiling Point | 189.00 °C. @ 760.00 mm Hg |
| Vapor Pressure | 0.582000 mmHg @ 25.00 °C. (est) |
| Flash Point | 137.00 °F. TCC ( 58.33 °C. ) |
| logP (o/w) | 2.272 (est) |
| Soluble in | water, 724.3 mg/L @ 25 °C (est) |
No sensory data available
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | Not determined |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | inhalation-rat LC50 14200 mg/m3 |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for dihydroisophorone usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.0085 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 1600 (μg/person/day) |
| Threshold of Concern | 540 (μg/person/day) |
| Structure Class | II |
| Dairy products, excluding products of category 02.0 (01.0) | 3.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 2.00000 |
| Edible ices, including sherbet and sorbet (03.0) | 3.00000 |
| Processed fruit (04.1) | 2.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 4.00000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 2.00000 |
| Bakery wares (07.0) | 5.00000 |
| Meat and meat products, including poultry and game (08.0) | 1.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 1.00000 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 2.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) | 3.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 2.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 4.00000 |
| Ready-to-eat savouries (15.0) | 5.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 2.00000 |
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Potential Uses
Natural Occurrence
Synonyms
cyclohexanone, 3,3,5-trimethyl-
3,3,5-
trimethyl cyclohexan-1-one
3,5,5-
trimethyl cyclohexanone
3,3,5-
trimethylcyclohexan-1-one
3,3,5-
trimethylcyclohexanone
3,5,5-
trimethylcyclohexanone
US Patents:
4,457,862 - Odorant substances
PubMed:
3,3,5-Trimethylcyclohexanols and derived esters: green synthetic procedures, odour evaluation and in vitro skin cytotoxicity assays.
PubMed:
[Dismutation as a metabolic pathway : transformation of the trimethyl 3,5,5, cyclohexanone (author's transl)].
PubMed:
[Metabolic transformations of the trimethyl - 3,5,5, cyclohexene-2, one-1 (isophorone) (author's transl)].