beta-irone
3-buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
 
Notes:
None found
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CAS Number: 79-70-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 201-220-1
FDA UNII: Search
Nikkaji Web: J1.653.769A
XlogP3-AA: 3.20 (est)
Molecular Weight: 206.32854000
Formula: C14 H22 O
NMR Predictor: Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments: Mixture of E/Z isomers (50 - 70 % (E) and 30 - 50 % (Z)), (racemate) (EFFA, 2014c).
Category: flavor and fragrance agents
 
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DG SANTE Food Flavourings: 07.200  4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)but-3-en-2-one
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Physical Properties:
Appearance: pale yellow clear liquid (est)
Assay: 95.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 0.92400 to 0.93600 @  25.00 °C.
Pounds per Gallon - (est).: 7.689 to  7.788
Refractive Index: 1.49300 to 1.50400 @  20.00 °C.
Boiling Point: 97.00 to  98.00 °C. @ 2.00 mm Hg
Boiling Point: 293.00 to  295.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.002000 mmHg @ 25.00 °C. (est)
Flash Point: 260.00 °F. TCC ( 126.67 °C. )
logP (o/w): 4.345 (est)
Soluble in:
 alcohol
 water, 2.98 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: floral
 
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
 
Substantivity: 264 hour(s) at 100.00 %
 
 fresh  sweet  violet  berry  woody  powdery  
Odor Description:
at 10.00 % in dipropylene glycol. 
fresh sweet violet berry woody powdery
Luebke, William tgsc, (1985)
 
 
Flavor Type: floral
 
 floral  berry  fruity  jammy  tropical  violet  woody  powdery  
Taste Description:
floral berry fruity jammy tropical violet woody powdery
Luebke, William tgsc, (1985)
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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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 (05.0): --
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
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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,-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
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References:
Leffingwell: Chirality or Article
 (E)-4-(2,5,6,6-tetramethyl-1-cyclohexenyl)but-3-en-2-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 79-70-9
Pubchem (cid): 5375215
Pubchem (sid): 135058668
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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
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Potential Blenders and core components note
 
For Odor
No odor group found for these
lowbush blueberriesCS
red currant juice concentrate 
 raspberry distillatesFL/FR
acidic
2-methyl-2-pentenoic acidFL/FR
amber
 amber oxepinFR
anisic
para-anisyl phenyl acetateFL/FR
balsamic
siam benzoin resinFL/FR
siam benzoin resinoidFL/FR
 ethyl cinnamateFL/FR
 fir balsam concreteFR
 guaiacyl phenyl acetateFL/FR
berry
 blackberry infusionsFL/FR
 blueberry infusionsFL/FR
black currant infusionsFL/FR
 raspberry essenceFL/FR
 raspberry infusionsFL/FR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rubus fruticosus fruit extractFL/FR
caramellic
 ethyl cyclopentenoloneFL/FR
 maltolFL/FR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
creamy
 veratraldehydeFL/FR
ethereal
isopropyl formateFL/FR
floral
 dihydro-alpha-iononeFL/FR
 dihydrolinaloolFL/FR
 dimethyl alpha-iononeFR
4,6-dimethyl-alpha-allyl-3-cyclohexene methanol 
2,4-dimethyl-alpha-allyl-3-cyclohexene methanol 
 heliotropyl acetateFL/FR
 hibiscus sabdariffa flower extractFL/FR
alpha-ionolFL/FR
beta-iononeFL/FR
(E)-beta-iononeFL/FR
alpha-ionyl acetateFR
beta-ionyl acetateFL/FR
alpha-ironeFL/FR
laevo-linaloolFL/FR
 methyl dihydrojasmonateFL/FR
N-methyl iononeFR
alpha-isomethyl ionone (70% min.)FL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionyl acetateFL/FR
bitter orangeflower absolute moroccoFL/FR
 orris rhizome absolute (iris germanica)FL/FR
 orris rhizome absolute (iris pallida)FL/FR
 orris rhizome oil (iris germanica)FL/FR
 rose carboxylateFR
 ylang ylang flower oilFL/FR
fruity
 artemisia pallens herb oilFL/FR
 benzaldehydeFL/FR
3-benzyl-4-heptanoneFL/FR
 blueberry essenceFL/FR
 boysenberry essenceFL/FR
 butyl anthranilateFL/FR
black currant essenceFL/FR
red currant essenceFL/FR
 davana oil CO2 extractFL/FR
 dihydroactinidolideFL/FR
 ethyl 2-methyl butyrateFL/FR
 filbert hexenoneFL/FR
 geranyl acetoacetateFL/FR
(Z)-3-hexen-1-yl anthranilateFL/FR
beta-ionone epoxideFL/FR
 maltyl acetateFL/FR
 maltyl butyrateFL/FR
2-methyl-2-pentenalFL/FR
 octyl propionateFL/FR
 osmanthus flower absoluteFL/FR
isopropyl propionateFL/FR
black raspberry essenceFL/FR
red raspberry essenceFL/FR
 ribes nigrum fruit extractFL/FR
 ribes rubrum fruit extractFL/FR
 sambucus canadensis fruit absoluteFL/FR
 strawberry glycidate 1 (aldehyde C-16 (so-called))FL/FR
 strawberry glycidate 2FL/FR
 strawberry infusionFL/FR
green
 methyl octine carbonateFL/FR
 neryl butyrateFL/FR
 styralyl acetateFL/FR
herbal
(S)-campholene acetateFL/FR
 freesia heptanolFL/FR
musk
3-methyl-6-cyclohexadecen-1-oneFR
 musk etherFR
powdery
 dimethyl iononeFR
(E)-alpha-methyl ionone (50-60%)FL/FR
smoky
2,6-dimethoxyphenolFL/FR
soapy
 ambrettolideFL/FR
spicy
 nutmeg oilFL/FR
sulfurous
 mango thiolFL/FR
(S)-1-methoxy-3-heptane thiolFL/FR
waxy
 allyl nonanoateFL/FR
 orris rhizome oil CO2 extractFL/FR
woody
 methyl cedryl ketoneFL/FR
 sandal pentenoneFR
 timber propanolFR
4,6,11-trimethyl-5-oxatricyclo(6.2.2.0*4,9*)dodec-6-eneFR
 vetiveryl acetateFL/FR
 woody dioxolaneFR
 woody epoxideFR
 
For Flavor
 
No flavor group found for these
beta-ionone epoxideFL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
 vetiveryl acetateFL/FR
 acai fruit juice concentrateFL
anisic
para-anisyl phenyl acetateFL/FR
balsamic
siam benzoin resinFL/FR
siam benzoin resinoidFL/FR
 ethyl cinnamateFL/FR
 peru balsamFL
berry
 acai fruit concentrateFL
 blackberry flavorFL
 blackberry infusionsFL/FR
 blueberry enhancerFL
 blueberry essenceFL/FR
 blueberry flavorFL
 blueberry infusionsFL/FR
 blueberry juice concentrateFL
 blueberry pureeFL
 blueberry puree concentrateFL
 boysenberry flavorFL
red currant flavorFL
black currant flavorFL
black currant infusionsFL/FR
black currant juice concentrateFL
red currant juice concentrate 
 dihydro-alpha-iononeFL/FR
 gooseberry flavorFL
 hibiscus sabdariffa flower extractFL/FR
 huckleberry flavorFL
 maltyl acetateFL/FR
 maltyl butyrateFL/FR
 mulberry flavorFL
 prunus spinosa extractFL
 raspberry distillatesFL/FR
 raspberry enhancerFL
 raspberry essenceFL/FR
 raspberry flavorFL
black raspberry flavorFL
red raspberry flavorFL
 raspberry flavor for chocolateFL
 raspberry infusionsFL/FR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rubus fruticosus fruit extractFL/FR
 rubus fruticosus fruit juiceFL
 rubus idaeus fruit extractFL
caramellic
 maltolFL/FR
 maltyl propionateFL/FR
citrus
 freesia heptanolFL/FR
laevo-linaloolFL/FR
creamy
 veratraldehydeFL/FR
estery
 octyl propionateFL/FR
floral
 dihydrolinaloolFL/FR
2,4-dimethyl-alpha-allyl-3-cyclohexene methanol 
4,6-dimethyl-alpha-allyl-3-cyclohexene methanol 
 heliotropyl acetateFL/FR
(Z)-3-hexen-1-yl anthranilateFL/FR
 methyl dihydrojasmonateFL/FR
alpha-isomethyl ionone (70% min.)FL/FR
alpha-isomethyl ionone (90% min.)FL/FR
bitter orangeflower absolute moroccoFL/FR
 orris rhizome oil (iris germanica)FL/FR
 ylang ylang flower oilFL/FR
fruity
 acai flavorFL
 acai fruit distillatesFL
 artemisia pallens herb oilFL/FR
 benzaldehydeFL/FR
3-benzyl-4-heptanoneFL/FR
 boysenberry essenceFL/FR
 boysenberry pureeFL
 boysenberry puree concentrateFL
 butyl anthranilateFL/FR
black currant essenceFL/FR
red currant essenceFL/FR
 davana oil CO2 extractFL/FR
 dihydroactinidolideFL/FR
 ethyl (E)-2-methyl-2-pentenoateFL
 ethyl 2-methyl butyrateFL/FR
 filbert hexenoneFL/FR
 lingonberry flavorFL
(S)-1-methoxy-3-heptane thiolFL/FR
2-methyl-2-pentenalFL/FR
 osmanthus flower absoluteFL/FR
 pomegranate distillatesFL
isopropyl formateFL/FR
isopropyl propionateFL/FR
red raspberry distillatesFL
red raspberry essenceFL/FR
black raspberry essenceFL/FR
black raspberry juice concentrateFL
red raspberry juice concentrateFL
black raspberry pureeFL
red raspberry pureeFL
red raspberry puree concentrateFL
black raspberry puree concentrateFL
 ribes nigrum fruit extractFL/FR
 ribes rubrum fruit extractFL/FR
 sambucus canadensis fruit absoluteFL/FR
ripe strawberry flavorFL
 strawberry glycidate 1 (aldehyde C-16 (so-called))FL/FR
 strawberry glycidate 2FL/FR
 strawberry infusionFL/FR
 styralyl acetateFL/FR
 tamarindus indica extractFL
green
 methyl octine carbonateFL/FR
 neryl butyrateFL/FR
2-(5-isopropyl-2-methyltetrahydro-2-thiophenyl)ethyl acetateFL
herbal
 marrubium vulgare extractFL
jammy
(S)-campholene acetateFL/FR
 ethyl cyclopentenoloneFL/FR
 maltyl isobutyrateFL/FR
medicinal
2,6-dimethoxyphenolFL/FR
musty
 geranyl acetoacetateFL/FR
phenolic
 guaiacyl phenyl acetateFL/FR
soapy
 ambrettolideFL/FR
sour
2-methyl-2-pentenoic acidFL/FR
spicy
 nutmeg oilFL/FR
sulfurous
 mango thiolFL/FR
sweet
 orris rhizome absolute (iris germanica)FL/FR
 orris rhizome absolute (iris pallida)FL/FR
tropical
 guava distillatesFL
waxy
 allyl nonanoateFL/FR
woody
alpha-ionolFL/FR
beta-iononeFL/FR
(E)-beta-iononeFL/FR
beta-ionyl acetateFL/FR
alpha-ironeFL/FR
 methyl cedryl ketoneFL/FR
 methyl ionyl acetateFL/FR
 orris rhizome oil CO2 extractFL/FR
 
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Potential Uses:
 chanel #5 
 cologneFR
 herbalFR
 orrisFR
 woodyFR
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Occurrence (nature, food, other): note
 found in nature
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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
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