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

2(1)-orris butanal
cetonal (Givaudan)

Supplier Sponsors

Name:4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal
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
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Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
 
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 mm/Hg @ 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
 
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.
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Augustus Oils
Cetonal
Services
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
 
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
 
Safety in Use Information:
Category: flavor and fragrance agents
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
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
 
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
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
 
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
 
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
ChemSpider:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
(E)-beta-
methyl ionone
FL/FR
aldehydic
aldehydic
nonanal (aldehyde C-9)
FL/FR
TMH aldehyde
FR
amber
formoxymethyl isolongifolene
FR
balsamic
amyl phenyl acetate
FL/FR
citrus
bergamot oil bergaptene reduced italy
FL/FR
myrcenyl acetate
FL/FR
earthy
amyl octanoate
FL/FR
(Z)-
linalool oxide (furanoid)
FL/FR
fatty
(Z)-2-
nonenal
CS
floral
4-tert-
butyl cyclohexane carboxaldehyde
FR
dihydro-alpha-ionone
FL/FR
2',4'-
dimethyl acetophenone
FL/FR
2,4-
dimethyl cyclohexyl methyl acetate
FR
alpha-
ionone
FL/FR
(E)-beta-
ionone
FL/FR
beta-
ionone
FL/FR
alpha-
irone
FL/FR
linaloe wood oil mexico
FL/FR
laevo-
linalool
FL/FR
linalool oxide
FL/FR
N-
methyl ionone
FR
beta-iso
methyl ionone
FL/FR
alpha-iso
methyl ionone (50% min.)
FL/FR
bitter
orangeflower concrete morocco
FR
orris pyridine 25% IPM
FR
orris rhizome absolute (iris pallida)
FL/FR
petitgrain cedrat oil
FL/FR
rose concrete (rosa centifolia)
FR
styralyl formate
FL/FR
vetiver pentanone
FR
fruity
iso
butyl furyl propionate
FL/FR
methyl heptanoate
FL/FR
tropical ionone
FL/FR
green
2-
nonene nitrile
FR
herbal
2-
cyclohexyl cyclohexanone
FR
freesia heptanol
FL/FR
nonisyl acetate
FR
thyme undecane
FR
melon
(Z)-6-
nonenal
FL/FR
orris
iso
eugenyl formate
FL/FR
eugenyl formate
FL/FR
orris capronate
FL/FR
para-iso
propyl acetophenone
FL/FR
powdery
dimethyl ionone
FR
alpha-
methyl ionone
FL/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 isovalerate
FL/FR
tropical
patchwood
FR
waxy
ethyl myristate
FL/FR
myristyl alcohol
FL/FR
woody
diethyl dimethyl-2-cyclohexenone
FR
dihydro-beta-ionone
FL/FR
orris hexanone
FR
sandal octanol
FR
woody nonane (ethoxy)
FR
For Flavor
No flavor group found for these
amyl octanoate
FL/FR
amyl phenyl acetate
FL/FR
costus root absolute
FL
costus root resinoid
FL
2',4'-
dimethyl acetophenone
FL/FR
eugenyl formate
FL/FR
iso
eugenyl formate
FL/FR
linaloe wood oil mexico
FL/FR
(Z)-
linalool oxide (furanoid)
FL/FR
(E)-beta-
methyl ionone
FL/FR
beta-iso
methyl ionone
FL/FR
(E)-alpha-
methyl ionone (44-50%)
FL/FR
(E)-alpha-
methyl ionone (50-60%)
FL/FR
myristyl alcohol
FL/FR
styralyl formate
FL/FR
iso
butyl furyl propionate
FL/FR
aldehydic
aldehydic
nonanal (aldehyde C-9)
FL/FR
berry
dihydro-alpha-ionone
FL/FR
citrus
bergamot oil bergaptene reduced italy
FL/FR
freesia heptanol
FL/FR
laevo-
linalool
FL/FR
myrcenyl acetate
FL/FR
petitgrain cedrat oil
FL/FR
floral
alpha-
ionone
FL/FR
alpha-iso
methyl ionone (50% min.)
FL/FR
(E)-alpha-
methyl ionone (74-80%)
FL/FR
tropical ionone
FL/FR
fruity
methyl heptanoate
FL/FR
alpha-
methyl ionone
FL/FR
green
linalool oxide
FL/FR
(Z)-6-
nonenal
FL/FR
orris
costus root oil
FL
orris capronate
FL/FR
phenolic
para-
cresyl isovalerate
FL/FR
spicy
para-iso
propyl acetophenone
FL/FR
sweet
orris rhizome absolute (iris pallida)
FL/FR
waxy
ethyl myristate
FL/FR
woody
dihydro-beta-ionone
FL/FR
(E)-beta-
ionone
FL/FR
beta-
ionone
FL/FR
alpha-
irone
FL/FR
 
Potential Uses:
FRanimal
FRleather
FRorris
FRtobacco
FRwoody
 
Occurrence (nature, food, other):note
 not found in nature
 
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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