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2(1)-orris butanal

Chemical Structure

General Material Information

Preferred name 2(1)-orris butanal
Trivial Name α,2,2,6-Tetramethylcyclohexenebutanal
Short Description cetonal (Givaudan)
Formula C14 H24 O
CAS Number 65405-84-7
ECHA Number 265-747-9
FDA UNII Search
xLogP3-AA 3.40 (est)
NMR Predictor External link
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
  • 4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal
  • Cyclohexenebutanal, α,2,2,6-tetramethyl-
  • α,2,2,6-Tetramethylcyclohexenebutanal
  • Cetonal
  • 2-Methyl-4-(2,6,6-trimethyl-1(2)-cyclohexen-1-yl)butanal

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 208.34448242188
Vapor Pressure 0.005 mmHg @ 25 °C
Flash Point TCC Value 95 °C TCC
logP (o/w) 4.82 est
Solubility
alcohol Yes
water, 15 mg/L @ 20 °C (exp) Yes
Stability
alcoholic - good Unspecified
antiperspirant spray - moderate Unspecified
APC (pH = 10) - good Unspecified
candles - untested Unspecified
damp fabric - moderate Unspecified
dry fabric - moderate Unspecified
liquid bleach - poor Unspecified
pH = 2 - moderate Unspecified
powder detergent - good Unspecified
powder detergent + activator - poor Unspecified
soap - good Unspecified
toiletries - good Unspecified

Organoleptic Properties

Odor Type: Orris
orris, woody, leathery, tobacco, animal
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 24 hour(s) at 100.00 %
General comment At 10.00 % in dipropylene glycol. orris woody leather tobacco animal
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. Orris, Woody, Powerful

Potential Uses

Applications
Odor purposes Animal, Leather, Orris, Tobacco, Woody
Cosmetic purposes Perfuming agents

Safety Information

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
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 (05.3): --
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)
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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)
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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
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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
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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
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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