alpha-irone
  • Azelis
    • Azelis UK Life Sciences
      Chemical Distribution
      Azelis is a leading global distributor of speciality chemicals.
      Azelis is a leading global speciality chemicals distributor. We provide a diverse range of products and innovative services to more than 20,000 customers. Our in-depth local knowledge is supported by an international structure and value-added services including high levels of technical support and tailored solutions.
      Email: Graham Bott
      Voice: +32 3 613 01 20
      Fax: +32 3 613 01 21
      United Kingdom+44 (0) 1992 82 55 55
      United Kingdom+44 (0) 1992 82 55 66
      Product(s):
      IRONE ALPHA
       
  • Indukern F&F
  • Lluch Essence
    • Lluch Essence S.L.
      A family company dedicated to sales and distribution
      Flexibility, availability, price and quality.
      Flexibility, availability, price and quality make LLUCH ESSENCE S.L. one of Europe’s references when it comes to essential oils and aroma chemicals, and it is now well known all around the world.
      Email: Info
      Voice: 34 93 379 38 49
      Fax: 34 93 370 65 04
      Product(s):
      alpha-IRONE
       
  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
      US Email: Technical Services
      US Email: Sales
      US Voice: (973) 740-2300
      US Fax: (973) 740-1839
      Product(s):
      09-10000 IRONE alpha REFINED, Kosher
      09-09500 IRONAL, Kosher
       
  • PerfumersWorld
    • PerfumersWorld Ltd.
      feeeel... the smell!
      The one-stop resource for the creative perfumer.
      No minimum orders. Aroma chemicals, essential oils, isolates, pheremones, absolutes, resinoids, FleuressenceTM key bases, PWx FactorTM, solubilizers, kits, creation systems, workshops, training, distance learning, The PerfumersWorld Perfumer's Studio, The Perfumer’s Formulation Bulletin, perfumery software, bespoke creation, analysis, consultancy, project counselling, trouble-shooting, unperfumed product bases, bottles, smelling strips, scales, distillation, equipment and inspiration!
      Email: Enquiries
      Email: Sales
      Voice: +66(0)2-99-800-80
      Fax: +66(0)2-99-800-80
      PerfumersWorld Skype Skype
      Software: Perfumer's Workbook
      Product(s):
      8II00243 Irone Alpha
       
 
Synonyms   Articles   Notes   Search
Fragrance Demo Formulas
(E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one (Click)
CAS Number: 79-69-6
ECHA EC Number: 201-219-6
FDA UNII: O3M0L879K6
Beilstein Number: 1343498
MDL: MFCD00042628
FEMA Number: 2597
CoE Number: 145
XlogP3-AA: 3.20 (est)
Molecular Weight: 206.32854000
Formula: C14 H22 O
NMR Predictor: Predict
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
JECFA Food Flavoring: 403  alpha-irone
Flavis Number: 07.011 (Old)
EU SANCO Food Flavourings: 07.011  4-(2,5,6,6-tetramethyl-2-cyclohexenyl)-3-buten-2-one

FEMA Number: 2597  alpha-irone
FDA Mainterm: ALPHA-IRONE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 98.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 0.93200 to 0.93400 @  25.00 °C.
Pounds per Gallon - (est).: 7.755 to  7.772
Refractive Index: 1.49900 to 1.50200 @  20.00 °C.
Boiling Point: 110.00 to  112.00 °C. @ 3.00 mm Hg
Boiling Point: 68.00 to  73.00 °C. @ 0.01 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure: 0.004000 mm/Hg @ 25.00 °C. (est)
Flash Point: > 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w): 4.354 (est)
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Organoleptic Properties:
Odor Type: floral
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
Odor Description:
at 10.00 % in dipropylene glycol. 
orris floral berry violet woody powdery
Luebke, William tgsc, (1986)
Odor sample from: Firmenich Inc.
Odor Description:
Sweet, orris, woody, raspberry and powdery
Mosciano, Gerard P&F 19, No. 5, 79, (1994)
Taste Description:
at 10.00 ppm.  
Woody, fruity, raspberry, orris and berry with seedy nuances
Mosciano, Gerard P&F 19, No. 5, 79, (1994)
Substantivity: 104 Hour(s)
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
Azelis
IRONE ALPHA
CG Herbals
Irone Alpha
Odor: Floral, Orris, Woody
Use: Irone Alpha has a rich, floral and natural character and constitutes an important element in orris and violet compositions as well as being useful when an exotic nuance is required. Irone Alpha is extremely diffusive and gives volume and tenacity to compositions.
Ernesto Ventós
IRONE ALPHA
Odor: IRIS, WOODY, SWEET, FLORAL
Givaudan
Irone Alpha
Odor: Floral, Orris, Woody
Use: Irone Alpha has a rich, floral and natural character and constitutes an important element in orris and violet compositions as well as being useful when an exotic nuance is required. Irone Alpha is extremely diffusive and gives volume and tenacity to compositions.
Indukern F&F
ALPHA-IRONE
Odor: FLORAL, WOODY, ORRIS
Lluch Essence
alpha-IRONE
Moellhausen
IRONE ALFA
Nature-identical
Penta International
IRONAL, Kosher
Penta International
IRONE alpha REFINED, Kosher
PerfumersWorld
Irone Alpha
Reincke & Fichtner
alpha-Irone
Robertet
IRONE
Pure & Nat
Crops calendar
Vigon International
Irone Alpha Natural
Vigon International
Irone Alpha Refined
Vigon International
Irone Alpha
Odor: FRESH, SMOOTH ODOR OF VIOLETS AND ORRIS
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Safety Information:
European information :
Most important hazard(s):
None - None found.
  S 23 - Do not breath vapour.
S 24 - Avoid contact with skin.
S 25 - Avoid contact with 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:
  oral-rat LD50  5000 mg/kg
Mosciano, Gerard P&F 19, No. 5, 79, (1994)

Dermal Toxicity:
  skin-rabbit LD50 5000 mg/kg
Mosciano, Gerard P&F 19, No. 5, 79, (1994)

Inhalation Toxicity:
  Not determined
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Safety in Use Information:
0.0055 mg/kg/day (IFRA, 2001)
Category: flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU): 7.70 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 3.00 (μg/capita/day)
Structure Class: I
IFRA Critical Effect: Sensitization
IFRA Other Specification: <= 2% Pseudomethylionone
IFRA: View Standard
maximum skin levels for fine fragrances:
  0.2900 %  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 alpha-irone usage levels up to:
  2.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics:
  0.2200 %
Dermal Systemic Exposure in Cosmetic Products:
 
Recommendation for alpha-irone flavor usage levels up to:
  10.0000 ppm in the finished product.
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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 210: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19[1]
page or pdf
Scientific Opinion on Flavouring Group Evaluation 210 Revision 2 (FGE.210Rev2): Consideration of genotoxic potential for a,-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19
page or pdf
EPI System: View
Chemicalize.org: Calculate predicted properties
EPA Substance Registry Services (TSCA): 79-69-6
EPA ACToR: Toxicology Data
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 2
 (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one
Chemidplus: 0000079696
RTECS: EN0335000 for cas# 79-69-6
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References:
Leffingwell: chirality
 (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 79-69-6
Pubchem (cid): 5371002
Pubchem (sid): 134971551
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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
FDA Everything Added to Food in the United States (EAFUS): View
CHEBI: View
Export Tariff Code: 2914.23.0000
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Synonyms   Articles   Notes   Search   Top
Potential Blenders and core components note
 amber carbinolFR
 ambrette seed oilFL/FR
 ambroxanFL/FR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
 amyl octanoateFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 angelica root oilFL/FR
 animal carbolactoneFR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
para-anisyl propanalFR
 beeswax absoluteFL/FR
siam benzoin resinoidFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 berry hexanoateFR
 bois de rose oil brazilFL/FR
 buchu mercaptanFL/FR
isobutyl benzoateFL/FR
isobutyl cinnamateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
(S)-campholene acetateFL/FR
wild carrot seed oilFL/FR
 cassie absoluteFL/FR
 cassis pentanoneFL/FR
 cinnamyl alcoholFL/FR
 citronellolFL/FR
 clary sage oil franceFL/FR
 clover nitrileFR
 coconut absoluteFL/FR
 conifer acetateFR
 coriander seed oilFL/FR
 costus root absoluteFL
 costus root oilFL
 costus root resinoidFL
 costus valerolactoneFR
 cuminaldehydeFL/FR
black currant bud absoluteFL/FR
 cyclamen aldehydeFL/FR
2-cyclohexyl cyclohexanoneFR
 cyclohexyl ethyl acetateFL/FR
 cyclohexyl ethyl alcoholFL/FR
beta-damascenoneFL/FR
beta-damasconeFL/FR
 decanolFL/FR
 decyl acetateFL/FR
 diethyl dimethyl-2-cyclohexenoneFR
 dihydro-alpha-iononeFL/FR
 dihydro-beta-iononeFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl iononeFR
 dodecanal (aldehyde C-12 lauric)FL/FR
1-dodecanolFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl myristateFL/FR
 ethyl ortho-anisateFL/FR
 ethyl vanillinFL/FR
 ethylene brassylateFL/FR
isoeugenyl acetateFL/FR
 eugenyl formateFL/FR
isoeugenyl formateFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 formoxymethyl isolongifoleneFR
 geraniolFL/FR
 geranium oil bourbonFL/FR
 geranyl butyrateFL/FR
 geranyl methyl tiglate 
 geranyl phenyl acetateFL/FR
 guaiacwood oilFL/FR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl diethyl acetalFR
 heptanal dimethyl acetalFL/FR
 herbal undecanoneFR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 hyacinth etherFR
 hydroxycitronellalFL/FR
(E)-beta-iononeFL/FR
alpha-iononeFL/FR
beta-ionyl acetateFL/FR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 maltyl isobutyrateFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl cedryl ketoneFL/FR
 methyl cinnamateFL/FR
6-methyl coumarinFL
 methyl dihydrojasmonateFL/FR
 methyl heptanoateFL/FR
alpha-methyl iononeFL/FR
beta-isomethyl iononeFL/FR
N-methyl iononeFR
alpha-isomethyl ionone (50% min.)FL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
 methyl isoeugenolFL/FR
 methyl thiomethyl butyrateFL
 mimosa absolute franceFL/FR
 muguet carboxaldehydeFR
 myristyl alcoholFL/FR
 nerolFL/FR
 neroli oil bigardeFL/FR
 nerolidolFL/FR
 neryl isobutyrateFL/FR
gamma-nonalactone (aldehyde C-18 (so-called))FL/FR
 nonanal (aldehyde C-9)FL/FR
 nonanolFL/FR
(Z)-2-nonenalCS
(Z)-6-nonenalFL/FR
 nonisyl acetateFR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 octyl propionateFL/FR
2(1)-orris butanalFL/FR
 orris capronateFL/FR
 orris hexanoneFR
 orris pyridine 25% IPMFR
 orris rhizome resinoid (iris pallida)FL/FR
 passiflora acetateFL/FR
 patchouli ethanoneFR
black pepper oilFL/FR
 phenethyl acetateFL/FR
1-phenethyl mercaptanFL
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
3-phenyl propyl alcoholFL/FR
3-phenyl propyl isovalerateFL/FR
 propyl acetateFL/FR
para-isopropyl acetophenoneFL/FR
 propyl isobutyrateFL/FR
 prune glycidateFR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rose absolute (rosa damascena) bulgariaFL/FR
 rose butanoateFL/FR
 sandalwood oilFL/FR
 santallFR
alpha-terpineolFL/FR
 TMH aldehydeFR
4-(para-tolyl)-2-butanoneFL/FR
 tonka bean absoluteFR
gamma-undecalactone (aldehyde C-14 (so-called))FL/FR
1-undecanolFL/FR
10-undecen-1-yl acetateFL/FR
 vanilla bean absolute (vanilla planifolia)FL/FR
 vanillyl acetateFL/FR
 veramossFR
 vetiver oil haitiFL/FR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 viridiflorolFL/FR
 woody acetateFR
(Z)-woody amyleneFR
 woody nonane (ethoxy)FR
 ylang ylang flower oilFL/FR
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Potential Uses:
 berryFR
 floralFR
 orris irisFR
 powderFR
 raspberryFR
 seedy 
 violetFR
 wallflowerFR
Synonyms   Articles   Notes   Search   Top
Natural Occurrence in: note
 orris root
 raspberry
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Synonyms:
(Z)-2,6-(Z)-21,22-alpha-irone
alpha-irone
cis-(2,6)-cis- (2(1),2(2))-alpha-irone
cis-2,6-cis-21,2 2-alpha-irone
 irone alfa
 irone alpha
 irone alpha refined
6-methyl-alpha-ionone
4-(2,5,6,6-tetramethyl cyclohex-2-enyl) but-3-en-2-one
cis-4-(2,5,6,6-tetramethyl cyclohex-2-enyl) but-3-en-2-one
(E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)but-3-en-2-one
4-(2,5,6,6-tetramethyl-2-cyclohexenyl)-3-buten-2-one
4,2,5,6,6-trimethyl-2-cyclohexen-1-yl-3-buten-2-one
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Synonyms   Articles   Notes   Search   Top
click on the picture(s) below to
interact with the 3D model
Picture of molecule
Soluble in:
 alcohol
 water, 110 mg/L @ 20 °C (exp)
Insoluble in:
 water
Stability:
 alcoholic, good
 antiperspirant spray, poor
 bath foam
 non-discoloring in most media
 ph = 10 moderate
 ph = 2 poor
 powder detergent, moderate
 soap, good
 toiletry, good
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