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2-hydroxyisophorone
General Material Information
| Preferred name | 2-hydroxyisophorone |
| Trivial Name | 2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone |
| Short Description | 2-hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one |
| Formula | C9 H14 O2 |
| CAS Number | 4883-60-7 |
| FEMA Number | 3459 |
| Flavis Number | 7.12 |
| FDA UNII | 5RIP7E0O7J |
| Nikkaji Number | J1.425.246K |
| Beilstein Number | 1932034 |
| MDL | MFCD02181023 |
| COE Number | 11198 |
| xLogP3-AA | 1.50 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 426 2-hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 4883-60-7 ; 2-HYDROXY-3,5,5-TRIMETHYL-2-CYCLOHEXENONE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 551084 |
| Pubchem (sid): | 135263204 |
| Publications by PubMed | |
| Ketoisophorone transformation by Marchantia polymorpha and Nicotiana tabacum cultured cells. | |
Other Information
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | HMDB36239 |
| FooDB: | FDB015097 |
| Export Tariff Code: | 2914.29.0090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 154.208984375 |
| Melting Point | 83 to 90°C @ 760 mm Hg |
| Boiling Point | 90 to 110°C @ 15 mm Hg |
| Vapor Pressure | 0.002 mmHg @ 25 °C |
| Flash Point TCC Value | 96.11 °C TCC |
| logP (o/w) | 1.837 est |
| Solubility | |
| alcohol | Yes |
| water, slightly | Yes |
| water, 396.5 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Woody | |
| phenolic, woody, dry, nutty, tobacco, spicy, clean, powdery | |
| Odor strength | medium , recommend smelling in a 1.00 % solution or less |
| Substantivity | > 192 hour(s) at 100.00 % |
| Luebke, William tgsc, (2009) | At 10.00 % in dipropylene glycol. phenolic woody dry nutty tobacco spicy clean powdery |
| Flavor Type: Phenolic | |
| phenolic, burnt, tobacco, smoky, nut skin | |
| Luebke, William tgsc, (2009) | Phenolic burnt tobacco smoky nut skin |
Occurrences
| (data available) |
Safety Information
Safety information
| Preferred SDS: View | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for 2-hydroxyisophorone usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.20 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 2.00 (μg/capita/day) | ||
| Structure Class: | II | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 9 | |||
| Click here to view publication 9 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 3.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 3.00000 | |
| fruit ices: | - | 3.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety references
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 213: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 213, Revision 2 (FGE.213Rev2): Consideration of genotoxic potential for a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :551084 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one |
| Chemidplus:0004883607 |