Articles:
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3-butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
Notes:
None found
| CAS Number: | 58102-02-6 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 261-121-4 | |
| FDA UNII: | Search | |
| XlogP3-AA: | 3.50 (est) | |
| Molecular Weight: | 206.32854000 | |
| Formula: | C14 H22 O | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| EFSA/JECFA Comments: | Mixture of (Z)- & (E)- isomers (EFFA, 2010a). Range should be given. Name to be changed to 3-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl) (EFFA, 2010a). CASrn refers to the racemate. Mixture of (Z)- & (E)-isomers. Name to be changed to 3-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)(EFFA, 2010a). E-form (60 - 90%); Z-form (10 - 40 %). In each case racemate (EFFA, 2012v). | |
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 |
| DG SANTE Food Flavourings: | 05.198 3-butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.91100 to 0.91700 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.580 to 7.630 |
| Refractive Index: | 1.48500 to 1.49100 @ 20.00 °C. |
| Boiling Point: | 273.00 to 275.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.005000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 252.00 °F. TCC ( 122.22 °C. ) |
| logP (o/w): | 4.812 (est) |
| Soluble in: | |
| alcohol | |
| water, 2.254 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| Inoue Perfumery |
| IONAL |
Safety Information:
| 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 Food and Chemical Toxicology. Vol. 26, Pg. 383, 1988. | |
| Dermal Toxicity: | |
|
skin-rabbit LDLo 5000.00 mg/kg Food and Chemical Toxicology. Vol. 26, Pg. 383, 1988. | |
| 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 | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.011 (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 (05.0): | - | - | |
| 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): | |
| 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 | |
| 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 | |
| Scientific Opinion on Flavouring Group Evaluation 12, Revision 5 (FGE.12Rev5): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical groups 1, 7 and 8) View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 58102-02-6 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 6436703 |
| National Institute of Allergy and Infectious Diseases: | Data |
| (Z)-2-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-enal | |
| Chemidplus: | 0058102026 |
References:
| (Z)-2-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-enal | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 58102-02-6 |
| Pubchem (cid): | 6436703 |
| Pubchem (sid): | 135050178 |
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 |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 3- | butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- |
| alpha- | methyl ional |
| (Z)-2- | methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-enal |
| 2- | methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-butenal |
| 2- | methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-1-al |
| 2- | methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-butenal |