EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

beta-irone
3-buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-

Sponsors

Name:(E)-4-(2,5,6,6-tetramethyl-1-cyclohexenyl)but-3-en-2-one
CAS Number: 79-70-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:201-220-1
Nikkaji Web:J1.653.769A
XlogP3-AA:3.20 (est)
Molecular Weight:206.32854000
Formula:C14 H22 O
NMR Predictor:Predict (works with chrome 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
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
FLAVIS Number:07.200 (Old)
DG SANTE Food Flavourings:07.200 4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)but-3-en-2-one
 
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 mm/Hg @ 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
 
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)
Odor sample from: Roure Bertrand Dupont Inc.
Flavor Type: floral
floral berry fruity jammy tropical violet woody powdery
Taste Description: floral berry fruity jammy tropical violet woody powdery
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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
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
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,-unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19
View page or View pdf

EPI System: View
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
 
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
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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
RSC Learn Chemistry:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
lowbush
blueberries
CS
raspberry distillates
FL/FR
acidic
acidic
2-
methyl-2-pentenoic acid
FL/FR
amber
amber oxepin
FR
anisic
para-
anisyl phenyl acetate
FL/FR
balsamic
siam
benzoin resin
FL/FR
siam
benzoin resinoid
FL/FR
ethyl cinnamate
FL/FR
fir balsam concrete
FR
guaiacyl phenyl acetate
FL/FR
berry
blackberry infusions
FL/FR
blueberry infusions
FL/FR
black
currant infusions
FL/FR
raspberry essence
FL/FR
raspberry infusions
FL/FR
raspberry ketone
FL/FR
raspberry ketone acetate
FL/FR
raspberry ketone methyl ether
FL/FR
rubus fruticosus fruit extract
FL/FR
caramellic
ethyl cyclopentenolone
FL/FR
maltol
FL/FR
maltyl isobutyrate
FL/FR
maltyl propionate
FL/FR
creamy
veratraldehyde
FL/FR
ethereal
iso
propyl formate
FL/FR
floral
dihydro-alpha-ionone
FL/FR
dihydrolinalool
FL/FR
dimethyl alpha-ionone
FR
heliotropyl acetate
FL/FR
hibiscus sabdariffa flower extract
FL/FR
alpha-
ionol
FL/FR
beta-
ionone
FL/FR
(E)-beta-
ionone
FL/FR
beta-
ionyl acetate
FL/FR
alpha-
ionyl acetate
FR
alpha-
irone
FL/FR
laevo-
linalool
FL/FR
methyl dihydrojasmonate
FL/FR
N-
methyl ionone
FR
alpha-iso
methyl ionone (70% min.)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
methyl ionyl acetate
FL/FR
bitter
orangeflower absolute morocco
FL/FR
orris rhizome absolute (iris germanica)
FL/FR
orris rhizome absolute (iris pallida)
FL/FR
orris rhizome oil (iris germanica)
FL/FR
rose carboxylate
FR
ylang ylang flower oil
FL/FR
fruity
artemisia pallens herb oil
FL/FR
benzaldehyde
FL/FR
3-
benzyl-4-heptanone
FL/FR
blueberry essence
FL/FR
boysenberry essence
FL/FR
butyl anthranilate
FL/FR
red
currant essence
FL/FR
black
currant essence
FL/FR
davana oil CO2 extract
FL/FR
dihydroactinidolide
FL/FR
ethyl 2-methyl butyrate
FL/FR
filbert hexenone
FL/FR
geranyl acetoacetate
FL/FR
(Z)-3-
hexen-1-yl anthranilate
FL/FR
beta-
ionone epoxide
FL/FR
maltyl acetate
FL/FR
maltyl butyrate
FL/FR
2-
methyl-2-pentenal
FL/FR
octyl propionate
FL/FR
osmanthus flower absolute
FL/FR
iso
propyl propionate
FL/FR
red
raspberry essence
FL/FR
black
raspberry essence
FL/FR
ribes nigrum fruit extract
FL/FR
ribes rubrum fruit extract
FL/FR
sambucus canadensis fruit absolute
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
strawberry infusions
FL/FR
green
methyl octine carbonate
FL/FR
neryl butyrate
FL/FR
styralyl acetate
FL/FR
herbal
(S)-
campholene acetate
FL/FR
freesia heptanol
FL/FR
musk
3-
methyl-6-cyclohexadecen-1-one
FR
musk ether
FR
powdery
dimethyl ionone
FR
(E)-alpha-
methyl ionone (50-60%)
FL/FR
smoky
2,6-
dimethoxyphenol
FL/FR
soapy
ambrettolide
FL/FR
spicy
nutmeg oil
FL/FR
sulfurous
mango thiol
FL/FR
(S)-1-
methoxy-3-heptane thiol
FL/FR
waxy
allyl nonanoate
FL/FR
orris rhizome oil CO2 extract
FL/FR
woody
methyl cedryl ketone
FL/FR
sandal pentenone
FR
timber propanol
FR
4,6,11-
trimethyl-5-oxatricyclo(6.2.2.0*4,9*)dodec-6-ene
FR
vetiveryl acetate
FL/FR
woody dioxolane
FR
woody epoxide
FR
For Flavor
No flavor group found for these
dihydroactinidolide
FL/FR
beta-
ionone epoxide
FL/FR
(E)-alpha-
methyl ionone (50-60%)
FL/FR
peru balsam
FL
vetiveryl acetate
FL/FR
acai fruit juice concentrate
FL
anisic
anisic
para-
anisyl phenyl acetate
FL/FR
balsamic
siam
benzoin resin
FL/FR
siam
benzoin resinoid
FL/FR
ethyl cinnamate
FL/FR
berry
acai fruit concentrate
FL
blackberry flavor
FL
blackberry infusions
FL/FR
blueberry enhancer
FL
blueberry essence
FL/FR
blueberry flavor
FL
blueberry infusions
FL/FR
blueberry juice concentrate
FL
blueberry puree
FL
blueberry puree concentrate
FL
boysenberry flavor
FL
red
currant flavor
FL
black
currant flavor
FL
black
currant infusions
FL/FR
black
currant juice concentrate
FL
dihydro-alpha-ionone
FL/FR
gooseberry flavor
FL
hibiscus sabdariffa flower extract
FL/FR
huckleberry flavor
FL
maltyl acetate
FL/FR
maltyl butyrate
FL/FR
(S)-1-
methoxy-3-heptane thiol
FL/FR
mulberry flavor
FL
prunus spinosa extract
FL
raspberry distillates
FL/FR
raspberry enhancer
FL
raspberry essence
FL/FR
red
raspberry flavor
FL
raspberry flavor
FL
black
raspberry flavor
FL
raspberry flavor for chocolate
FL
raspberry infusions
FL/FR
raspberry ketone
FL/FR
raspberry ketone acetate
FL/FR
raspberry ketone methyl ether
FL/FR
rubus fruticosus fruit extract
FL/FR
rubus fruticosus fruit juice
FL
rubus idaeus fruit extract
FL
caramellic
maltol
FL/FR
maltyl propionate
FL/FR
citrus
freesia heptanol
FL/FR
laevo-
linalool
FL/FR
creamy
veratraldehyde
FL/FR
estery
octyl propionate
FL/FR
floral
dihydrolinalool
FL/FR
heliotropyl acetate
FL/FR
(Z)-3-
hexen-1-yl anthranilate
FL/FR
methyl dihydrojasmonate
FL/FR
alpha-iso
methyl ionone (70% min.)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
bitter
orangeflower absolute morocco
FL/FR
orris rhizome oil (iris germanica)
FL/FR
ylang ylang flower oil
FL/FR
fruity
acai flavor
FL
acai fruit distillates
FL
artemisia pallens herb oil
FL/FR
benzaldehyde
FL/FR
3-
benzyl-4-heptanone
FL/FR
boysenberry essence
FL/FR
boysenberry puree
FL
boysenberry puree concentrate
FL
butyl anthranilate
FL/FR
black
currant essence
FL/FR
red
currant essence
FL/FR
davana oil CO2 extract
FL/FR
ethyl (E)-2-methyl-2-pentenoate
FL
ethyl 2-methyl butyrate
FL/FR
filbert hexenone
FL/FR
lingonberry flavor
FL
2-
methyl-2-pentenal
FL/FR
osmanthus flower absolute
FL/FR
pomegranate distillates
FL
iso
propyl formate
FL/FR
iso
propyl propionate
FL/FR
red
raspberry distillates
FL
black
raspberry essence
FL/FR
red
raspberry essence
FL/FR
black
raspberry juice concentrate
FL
red
raspberry juice concentrate
FL
black
raspberry puree
FL
red
raspberry puree
FL
red
raspberry puree concentrate
FL
black
raspberry puree concentrate
FL
ribes nigrum fruit extract
FL/FR
ribes rubrum fruit extract
FL/FR
sambucus canadensis fruit absolute
FL/FR
ripe
strawberry flavor
FL
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
strawberry infusions
FL/FR
styralyl acetate
FL/FR
tamarindus indica extract
FL
green
methyl octine carbonate
FL/FR
neryl butyrate
FL/FR
2-(5-iso
propyl-2-methyltetrahydro-2-thiophenyl)ethyl acetate
FL
herbal
marrubium vulgare extract
FL
jammy
(S)-
campholene acetate
FL/FR
ethyl cyclopentenolone
FL/FR
maltyl isobutyrate
FL/FR
medicinal
2,6-
dimethoxyphenol
FL/FR
musty
geranyl acetoacetate
FL/FR
phenolic
guaiacyl phenyl acetate
FL/FR
soapy
ambrettolide
FL/FR
sour
2-
methyl-2-pentenoic acid
FL/FR
spicy
nutmeg oil
FL/FR
sulfurous
mango thiol
FL/FR
sweet
orris rhizome absolute (iris germanica)
FL/FR
orris rhizome absolute (iris pallida)
FL/FR
tropical
guava distillates
FL
waxy
allyl nonanoate
FL/FR
woody
alpha-
ionol
FL/FR
beta-
ionone
FL/FR
(E)-beta-
ionone
FL/FR
beta-
ionyl acetate
FL/FR
alpha-
irone
FL/FR
methyl cedryl ketone
FL/FR
methyl ionyl acetate
FL/FR
orris rhizome oil CO2 extract
FL/FR
 
Potential Uses:
 chanel #5
FRcologne
FRherbal
FRorris
FRwoody
 
Occurrence (nature, food, other):note
 found in nature
 
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
 
 
Notes:
None found
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