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2-hydroxyisophorone

Chemical Structure

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
  • cyclohex-2-enone, 2-hydroxy-3,5,5-trimethyl-
  • 2-cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-
  • 2-hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one
  • 2-hydroxy-3,5,5-trimethyl-2-cyclohexenone
  • 2-hydroxy-3,5,5-trimethyl-cyclohex-2-enone
  • 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
  • 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
  • 2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-
  • 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one
  • 2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone
  • 2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1-one

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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

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

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 ppmaverage 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