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2(1)-orris butanal
2(1)-Orris butanal is a chemical compound used in flavor and fragrance applications, notable for its medium-strength orris and woody odor profile.
General Material Description
2(1)-Orris butanal, also known by the trivial name alpha,2,2,6-tetramethylcyclohexenebutanal and trade name Cetonal (Givaudan), is a synthetic aldehyde with molecular formula C14H24O and molecular weight approximately 208.34 g/mol. It belongs to the class of cyclohexenyl butanal compounds characterized by a substituted tetra-methylated cyclohexene ring attached to a butanal moiety. This compound exhibits a medium-strength orris odor combined with woody, leather, tobacco, and animal notes, making it valuable in perfumery and flavoring. It is available as a pale liquid soluble in alcohol and sparingly soluble in water (approx. 15 mg/L at 20 °C). 2(1)-Orris butanal is industrially synthesized through specialized organic processes, and it is catalogued with PubChem CID 103381. Its distinctive sensory profile and blending capabilities are prized in woody and orris accords.
Occurrence, Applicability & Potential Uses
Though not occurring naturally in significant amounts, 2(1)-orris butanal is employed extensively as a flavor and fragrance agent. Its orris-like scent is leveraged primarily in perfuming agents, where it imparts woody, leather, tobacco, and animal odor facets within complex blends. The compound acts effectively as a blending agent, enhancing harmony and substantivity. Regulatory frameworks such as IFRA (Global) provide usage guidelines to ensure safe application. Besides perfumery, it finds utility in food flavorings classified under various categories according to Commission Regulation (EC) No. 1565/2000 (EU), including dairy, fats and oils, confectionery, and baked goods, up to defined maximum usage levels. This broad applicability reflects the compound’s versatility in sensory enhancement.
Physico-Chemical Properties Summary
2(1)-Orris butanal possesses a moderate molecular weight and a chemical structure contributing to its medium volatility and odor profile. It has an estimated logP of about 4.82, indicating significant lipophilicity, relevant for solubility in alcohols and interaction in fragrance carriers. Vapor pressure is low, approximately 0.005 mmHg at 25 °C, supporting its substantivity in formulations. The flash point is estimated at 203 °F (95 °C), indicating relative safety in handling and use under normal conditions. It remains stable under various conditions, including alcoholic solutions and pH ranges typical in cosmetics, though less so in contact with liquid bleach or powder detergent activators. The compound’s solubility and stability characteristics influence formulation choices and shelf life in perfumery and flavoring products.
FAQ
What is 2(1)-orris butanal and what are its main sensory characteristics?
2(1)-Orris butanal is a synthetic aldehyde fragrance compound known for its orris, woody, leather, tobacco, and animal odor notes. It is utilized primarily as a flavor and fragrance agent, valued for its medium-strength scent and excellent blending properties in perfumery accords.
How is 2(1)-orris butanal typically used and what standards govern its application?
This compound is widely used as a perfuming agent in fragrances, contributing woody and orris-like nuances. It is also applied in food flavorings for various categories such as dairy, confectionery, and baked goods. Usage levels adhere to guidelines under IFRA (Global) for fragrances and Commission Regulation (EC) No. 1565/2000 (EU) for flavorings, ensuring safe concentration limits are maintained.
What safety information and regulatory references pertain to 2(1)-orris butanal?
2(1)-Orris butanal has no significant classified hazards under OSHA HCS or GHS labeling. Its oral and dermal toxicity data show high LD50 values, indicating low acute toxicity. Regulatory evaluations by EFSA and RIFM provide assessments supporting its safety in specified use levels. Usage should comply with IFRA restrictions of up to 2.0% in fragrance concentrates to ensure consumer safety.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
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 |
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 |
|
Suppliers
| BOC Sciences | Givaudan |
| Lluch Essence | Moellhausen |
| Penta International | Vigon International |
| Penta International Corporation |
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/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 3.00000 | 15.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 2.00000 | 10.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 3.00000 | 15.00000 | |
| Processed fruit (04.1): | 2.00000 | 10.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 4.00000 | 20.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 2.00000 | 10.00000 | |
| Bakery wares (07.0): | 5.00000 | 25.00000 | |
| Meat and meat products, including poultry and game (08.0): | 1.00000 | 5.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 1.00000 | 5.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 2.00000 | 10.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 3.00000 | 15.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 2.00000 | 10.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 4.00000 | 20.00000 | |
| Ready-to-eat savouries (15.0): | 5.00000 | 25.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 2.00000 | 10.00000 | |
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 |
| 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 |