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beta-irone

Chemical Structure

General Material Information

Preferred name beta-irone
Trivial Name 4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one
Short Description 3-buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
Formula C14 H22 O
CAS Number 79-70-9
Flavis Number 7.2
ECHA Number 201-220-1
FDA UNII Search
Nikkaji Number J1.653.769A
xLogP3-AA 3.20 (est)
NMR Predictor External link
Synonyms
  • 3-buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
  • beta- irone
  • 2-methyl-9-apo-b-caroten-9-one
  • 5-methyl-beta-ionone
  • (E)-4-(2,5,6,6-tetramethyl-1-cyclohexenyl)but-3-en-2-one
  • (3E)-4-[2,5,6,6-tetramethyl-1-cyclohexenyl]-3-buten-2-one
  • 4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)but-3-en-2-one
  • 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
  • β-Ionone, 6-methyl-
  • 4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one
  • β-Irone
  • 6-Methyl-β-ionone

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

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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
HMDB (The Human Metabolome Database):Search
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 206.3285369873
Specific gravity @ 25 °C
Pounds per Gallon 7.689 to 7.788
Refractive Index 1.493 to 1.504 @ 20 °C
Boiling Point 97 to 98°C @ 2 mm Hg
Boiling Point 293 to 295°C @ 760 mm Hg
Vapor Pressure 0.002 mmHg @ 25 °C
Flash Point TCC Value 126.67 °C TCC
logP (o/w) 4.345 est
Solubility
alcohol Yes
water, 2.98 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Floral
fresh, sweet, violet, berry, woody, powdery
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 264 hour(s) at 100.00 %
Luebke, William tgsc, (1985) At 10.00 % in dipropylene glycol. fresh sweet violet berry woody powdery
Flavor Type: Floral
floral, berry, fruity, jammy, tropical, violet, woody, powdery
Luebke, William tgsc, (1985) Floral berry fruity jammy tropical violet woody powdery

Potential Uses

Applications
Odor purposes Cologne, Herbal, Orris, Woody
Other purposes Chanel #5
Cosmetic purposes Perfuming agents

Safety Information

Safety information

European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
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:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
maximum skin levels for fine fragrances:
0.0200 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).(IFRA, 2001)
Recommendation for beta-irone usage levels up to:
2.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics:
0.1000 %
Dermal Systemic Exposure in Cosmetic Products:
0.0025 mg/kg/day (IFRA, 2001)
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 4900 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 20.00000100.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000

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 73, Revision 3 (FGE.73Rev3): Consideration of alicyclic alcohols, aldehydes, acids and related esters evaluated by JECFA (59th and 63rd meeting) structurally related to primary saturated or unsaturated alicyclic alcohols, aldehydes, acids and esters evaluated by EFSA in FGE.12Rev4 (2013)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 9, Revision 5 (FGE.09Rev5): Secondary alicyclic saturated and unsaturated alcohols, ketones and esters containing secondary alicyclic alcohols from chemical group 8 and 30, and an ester of a phenol derivative from chemical group 25
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 87, Revision 2 (FGE.87Rev2): Consideration of bicyclic secondary alcohols, ketones and related esters evaluated by JECFA (63rd meeting) structurally related to bicyclic secondary alcohols, ketones and related esters evaluated by EFSA in FGE.47Rev1 (2008)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 5 (FGE.12Rev5): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical groups 1, 7 and 8)
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 Substance Registry Services (TSCA):79-70-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5375215
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
(E)-4-(2,5,6,6-tetramethyl-1-cyclohexenyl)but-3-en-2-one
Chemidplus:0000079709