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cis-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
Notes:
None found
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 23726-94-5 |  3D/inchi
|
| Other(deleted CASRN): | 57549-93-6 | |
| ECHA EINECS - REACH Pre-Reg: | 245-845-8 | |
| FDA UNII: | K75Q978U9D | |
| Nikkaji Web: | J242.654D | |
| CoE Number: | 11053 | |
| XlogP3-AA: | 3.20 (est) | |
| Molecular Weight: | 192.30160000 | |
| Formula: | C13 H20 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | At least 92%; secondary component 4% trans-isomer. (EFSA) | |
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: | 07.225 cis-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-buten-1-one |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 92.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.92800 to 0.93800 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.722 to 7.805 |
| Refractive Index: | 1.49200 to 1.49900 @ 20.00 °C. |
| Boiling Point: | 266.00 to 267.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.008000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 222.00 °F. TCC ( 105.56 °C. ) |
| logP (o/w): | 3.436 (est) |
| Soluble in: | |
| alcohol | |
| water, 10.31 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: floral | |
| Odor Strength: | high , recommend smelling in a 1.00 % solution or less |
| floral rose apple fruity | |
| Odor Description: at 1.00 % in dipropylene glycol. | floral rose apple fruity |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
fragrance |
Suppliers:
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| IFRA Critical Effect: | Dermal sensitization | ||
| IFRA fragrance material specification: | |||
| Should not be used as fragrance ingredients such that the total level in finished cosmetic products exceeds 0.02%, individually or in combination. Based on test data showing sensitising potential for these materials and on evidence of cross-reactivity. (IFRA guidelines) | |||
| IFRA: | View Standard | ||
| View IFRA Standards Library for complete information. | |||
| Please review Amendment 49 IFRA documentation for complete information. | |||
| IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%): | |||
| Category 1: Products applied to the lips | |||
| 0.0077 % | |||
| Category 2: Products applied to the axillae | |||
| 0.0023 % | |||
| Category 3: Products applied to the face/body using fingertips | |||
| 0.046 % | |||
| Category 4: Products related to fine fragrance | |||
| 0.043 % | |||
| Category 5: Products applied to the face and body using the hands (palms), primarily leave-on | |||
| Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on | |||
| 0.011 % | |||
| Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on | |||
| 0.011 % | |||
| Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on | |||
| 0.011 % | |||
| Category 5D: Baby Creams, baby Oils and baby talc | |||
| 0.011 % | |||
| Category 6: Products with oral and lip exposure | |||
| 0.025 % | |||
| Category 7: Products applied to the hair with some hand contact | |||
| Category 7A: Rinse-off products applied to the hair with some hand contact | |||
| 0.088 % | |||
| Category 7B: Leave-on products applied to the hair with some hand contact | |||
| 0.088 % | |||
| Category 8: Products with significant anogenital exposure | |||
| 0.0045 % | |||
| Category 9: Products with body and hand exposure, primarily rinse off | |||
| 0.084 % | |||
| Category 10: Household care products with mostly hand contact | |||
| Category 10A: Household care excluding aerosol products (excluding aerosol/spray products) | |||
| 0.30 % | |||
| Category 10B: Household aerosol/spray products | |||
| 0.30 % | |||
| Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate | |||
| Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure | |||
| 0.17 % | |||
| Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure | |||
| 0.17 % | |||
| Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin | |||
| No Restriction | |||
| Notes: | |||
| IFRA FLAVOR REQUIREMENTS: | |||
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards. | |||
| use level in formulae for use in cosmetics: | |||
| 0.1000 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.0025 mg/kg/day (IFRA, 2002) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.35 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3465.40 (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): | 10.00000 | 25.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 17.50000 | 20.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.01000 | 0.10000 | |
| Processed fruit (04.1): | 0.03000 | 2.50000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 12.50000 | 33.00000 | |
| Confectionery (05.0): | 14.00000 | 43.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 9.20000 | 24.00000 | |
| Bakery wares (07.0): | 12.00000 | 30.00000 | |
| Meat and meat products, including poultry and game (08.0): | 5.40000 | 15.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | 5.00000 | 5.00000 | |
| Sweeteners, including honey (11.0): | 2.50000 | 2.50000 | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.63000 | 6.10000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 1.25000 | 1.25000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 2.20000 | 5.20000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 2.00000 | 3.90000 | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
Safety References:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of alicyclic substances used as flavor ingredients. View pdf | |
| 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): | |
| Scientific Opinion on Flavouring Group Evaluation 210 Revision 2 (FGE.210Rev2): Consideration of genotoxic potential for a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 210 Revision 3 (FGE.210Rev3): Consideration of genotoxic potential for a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 23726-94-5 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 6436548 |
| National Institute of Allergy and Infectious Diseases: | Data |
| SCCNFP: | opinion |
| (Z)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-2-en-1-one | |
| Chemidplus: | 0023726945 |
References:
| (Z)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-2-en-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 23726-94-5 |
| Pubchem (cid): | 6436548 |
| Pubchem (sid): | 135046992 |
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 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
Occurrence (nature, food, other): note
| found in nature |
Synonyms:
| 2- | buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2Z)- |
| 2- | buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)- |
| (Z)-alpha- | damascone |
| cis-a- | damascone |
| cis-alpha- | damascone |
| (Z)- | rose ketone-1 |
| cis- | rose ketone-1 |
| (Z)-1-(2,6,6- | trimethyl-1-cyclohex-2-enyl)but-2-en-1-one |
| (Z)-1-(2,6,6- | trimethyl-2-cyclohexen-1-yl)-2-buten-1-one |
| cis-1-(2,6,6- | trimethyl-2-cyclohexen-1-yl)-2-buten-1-one |
| (2Z)-1-(2,6,6- | trimethylcyclohex-2-en-1-yl)but-2-en-1-one |