2(1)-orris butanal
cetonal (Givaudan)
 
Notes:
None found
  • BOC Sciences
    • BOC Sciences
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      Product(s):
      65405-84-7 Cetonal
       
  • Lluch Essence
    • Lluch Essence S.L.
      A family company dedicated to sales and distribution
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      CETONAL
       
  • Moellhausen
  • Penta International
    • Penta International Corporation
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  • Vigon International
    • Vigon International
      Passion for Simplicity
      Manufacturer and supplier of high quality flavor and fragrance ingredients.
      The growth and success of Vigon is due in large part to a unique corporate concept that Vigon has developed and established within the industry: Creative Partnerships. This partnership concept has been and continues to be the foundation and guiding principle for all of Vigon's activities.
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      Product(s):
      500876 Cetonal
       
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CAS Number: 65405-84-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 265-747-9
XlogP3-AA: 3.40 (est)
Molecular Weight: 208.34448000
Formula: C14 H24 O
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Racemate. CASrn in Register to be changed to 73398-85-3. New CASrn refers to the racemate.
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
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Physical Properties:
Appearance: pale yellow clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 305.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.005000 mmHg @ 25.00 °C. (est)
Flash Point: 203.00 °F. TCC ( 95.00 °C. )
logP (o/w): 4.820 (est)
Soluble in:
 alcohol
 water, 15 mg/L @ 20 °C (exp)
Stability:
 alcoholic - good
 antiperspirant spray - moderate
 APC (pH = 10) - good
 candles - untested
 damp fabric - moderate
 dry fabric - moderate
 liquid bleach - poor
 pH = 2 - moderate
 powder detergent - good
 powder detergent + activator - poor
 soap - good
 toiletries - good
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Organoleptic Properties:
 
Odor Type: orris
 
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
 
Substantivity: 24 hour(s) at 100.00 %
 
 orris  woody  leathery  tobacco  animal  
Odor Description:
at 10.00 % in dipropylene glycol. 
orris woody leather tobacco animal
 
Odor and/or flavor descriptions from others (if found).
 
Givaudan
Cetonal®
Odor Description: Orris, Woody, Powerful
Cetonal is an elegant ingredient used in woody, orris accords as well as with leather, tobacco and animal notes where it acts as an excellent blending agent and adds to the harmony of a fragrance.
 
 
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
BOC Sciences
For experimental / research use only.
Cetonal
Givaudan
Cetonal®
Odor: Orris, Woody, Powerful
Use: Cetonal is an elegant ingredient used in woody, orris accords as well as with leather, tobacco and animal notes where it acts as an excellent blending agent and adds to the harmony of a fragrance.
Lluch Essence
CETONAL
Moellhausen
CETONAL
Penta International
CETONAL
Vigon International
Cetonal
Odor: Orris, Woody, Powerful
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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:
oral-rat LD50  8370 mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 129S, 1992.

oral-rat LD50  > 5000 mg/kg
Study inadequate for derivation of LD50. Also substance name given as ‘cetonal’. It has not been possible to confirm that this is the same substance.
(Moreno, 1977l)

oral-rat LDLo  5000 mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 129S, 1992.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 129S, 1992.

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
Recommendation for 2(1)-orris butanal usage levels up to:
  2.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1600 (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): 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0): 3.0000015.00000
Processed fruit (04.1): 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 4.0000020.00000
Chewing gum (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 2.0000010.00000
Bakery wares (07.0): 5.0000025.00000
Meat and meat products, including poultry and game (08.0): 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 1.000005.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0): 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 4.0000020.00000
Ready-to-eat savouries (15.0): 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 2.0000010.00000
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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):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 12 (FGE.12); Primary saturated or unsaturated alicyclic alcohol, aldehyde, and esters from chemical group 7 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf
Primary saturated or unsaturated alicyclic alcohol, aldehyde, and esters from chemical group 7 - Flavouring Group Evaluation 12, Revision 1 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf
Flavouring Group Evaluation 73, (FGE.73)[1] - Consideration of alicyclic primary alcohols, aldehydes, acids and related esters evaluated by JECFA (59th meeting) structurally related to primary saturated or unsaturated alicyclic alcohol, aldehyde and esters evaluated by EFSA in FGE.12 (2005) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 12, Revision 2 (FGE.12Rev2): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical group 7
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 12, Revision 3 (FGE.12Rev3): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical group 7
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 12, Revision 4 (FGE.12Rev4): primary saturated or unsaturated alicyclic alcohols, aldehydes, acids and esters from chemical groups 1 and 7
View page or View pdf
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 65405-84-7
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 103381
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 2
 4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal
Chemidplus: 0065405847
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References:
 4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 65405-84-7
Pubchem (cid): 103381
Pubchem (sid): 135061835
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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
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
(E)-beta-methyl iononeFL/FR
aldehydic
 nonanal (aldehyde C-9)FL/FR
 TMH aldehydeFR
amber
 formoxymethyl isolongifoleneFR
balsamic
 amyl phenyl acetateFL/FR
citrus
 bergamot oil bergaptene reduced italyFL/FR
 myrcenyl acetateFL/FR
earthy
 amyl octanoateFL/FR
(Z)-linalool oxide (furanoid)FL/FR
fatty
(Z)-2-nonenalCS
floral
4-tert-butyl cyclohexane carboxaldehydeFR
 dihydro-alpha-iononeFL/FR
2',4'-dimethyl acetophenoneFL/FR
2,4-dimethyl cyclohexyl methyl acetateFR
(E)-beta-iononeFL/FR
alpha-iononeFL/FR
beta-iononeFL/FR
alpha-ironeFL/FR
 linaloe wood oil mexicoFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
N-methyl iononeFR
beta-isomethyl iononeFL/FR
alpha-isomethyl ionone (50% min.)FL/FR
alpha-isomethyl ionone (70% min.)FL/FR
bitter orangeflower concrete moroccoFR
 orris pyridine 25% IPMFR
 orris rhizome absolute (iris pallida)FL/FR
 petitgrain cedrat oilFL/FR
beta-phenethyl angelate 
 rose concrete (rosa centifolia)FR
 styralyl formateFL/FR
 vetiver pentanoneFR
fruity
isobutyl furyl propionateFL/FR
 methyl heptanoateFL/FR
 tropical iononeFL/FR
green
2-nonene nitrileFR
herbal
2-cyclohexyl cyclohexanoneFR
 freesia heptanolFL/FR
 nonisyl acetateFR
 thyme undecaneFR
melon
(Z)-6-nonenalFL/FR
 eugenyl formateFL/FR
isoeugenyl formateFL/FR
beta-methyl iononeFL/FR
 orris capronateFL/FR
para-isopropyl acetophenoneFL/FR
powdery
 dimethyl iononeFR
alpha-methyl iononeFL/FR
(E)-alpha-methyl ionone (44-50%)FL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
tobacco
para-cresyl isovalerateFL/FR
tropical
 patchwoodFR
waxy
 ethyl myristateFL/FR
 myristyl alcoholFL/FR
woody
cis-3-tert-butyl cyclohexyl acetate 
 diethyl dimethyl-2-cyclohexenoneFR
 dihydro-beta-iononeFL/FR
 orris hexanoneFR
 sandal octanolFR
 woody nonane (ethoxy)FR
 
For Flavor
 
No flavor group found for these
 amyl octanoateFL/FR
 amyl phenyl acetateFL/FR
cis-3-tert-butyl cyclohexyl acetate 
 costus root absoluteFL
 costus root resinoidFL
2',4'-dimethyl acetophenoneFL/FR
 eugenyl formateFL/FR
isoeugenyl formateFL/FR
 linaloe wood oil mexicoFL/FR
(Z)-linalool oxide (furanoid)FL/FR
(E)-beta-methyl iononeFL/FR
beta-isomethyl iononeFL/FR
(E)-alpha-methyl ionone (44-50%)FL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
 myristyl alcoholFL/FR
beta-phenethyl angelate 
 styralyl formateFL/FR
isobutyl furyl propionateFL/FR
aldehydic
 nonanal (aldehyde C-9)FL/FR
berry
 dihydro-alpha-iononeFL/FR
citrus
 bergamot oil bergaptene reduced italyFL/FR
 freesia heptanolFL/FR
laevo-linaloolFL/FR
 myrcenyl acetateFL/FR
 petitgrain cedrat oilFL/FR
floral
alpha-iononeFL/FR
beta-methyl iononeFL/FR
alpha-isomethyl ionone (50% min.)FL/FR
alpha-isomethyl ionone (70% min.)FL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
 tropical iononeFL/FR
fruity
 methyl heptanoateFL/FR
alpha-methyl iononeFL/FR
green
 linalool oxideFL/FR
(Z)-6-nonenalFL/FR
orris
 costus root oilFL
 orris capronateFL/FR
phenolic
para-cresyl isovalerateFL/FR
spicy
para-isopropyl acetophenoneFL/FR
sweet
 orris rhizome absolute (iris pallida)FL/FR
waxy
 ethyl myristateFL/FR
woody
 dihydro-beta-iononeFL/FR
(E)-beta-iononeFL/FR
beta-iononeFL/FR
alpha-ironeFL/FR
 
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Potential Uses:
 animalFR
 leatherFR
 orrisFR
 tobaccoFR
 woodyFR
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 cetonal (Givaudan)
 cyclohexenebutanal, alpha,2,2,6-tetramethyl-
2-methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)butanal
2-methyl-4-(2,6,6-trimethyl-2(1)-cyclohexen-1-yl) butanal
2(1)-orris butanal
alpha,2,2,6-tetramethyl cyclohexene butanal
alpha,2,2,6-tetramethyl cyclohexene-1-butyraldehyde
alpha,2,2,6-tetramethylcyclohexene-1-butyraldehyde
alpha,2,2,6-tetramethylcyclohexenebutanal
4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal
4-(2,6,6-trimethyl-2(and/or 3)-cyclohexen)-2-methyl butanal
4-(2,6,6-trimethyl-2(and/or 3)-cyclohexene)-2-methylbutanal
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentanal
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