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(1R,3R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
Notes:
Used as a food additive [EAFUS]
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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: | 21653-20-3 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 244-504-0 | |
| FDA UNII: | 193IW486Z8 | |
| XlogP3-AA: | 2.60 (est) | |
| Molecular Weight: | 154.25266000 | |
| Formula: | C10 H18 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | CASrn in the Register refers to (1S,3S,4R,5R) thujyl alcohol. | |
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 |
| JECFA Food Flavoring: | 1865 thujyl alcohol |
| DG SANTE Food Flavourings: | 02.207 thujyl alcohol |
| FEMA Number: | 4079 thujyl alcohol |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 21653-20-3 ; THUJYL ALCOHOL |
Physical Properties:
| Appearance: | colorless crystals (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.91900 to 0.92500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.647 to 7.697 |
| Refractive Index: | 1.46000 to 1.46600 @ 20.00 °C. |
| Melting Point: | 28.00 to 29.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 99.00 to 100.00 °C. @ 12.00 mm Hg |
| Vapor Pressure: | 0.047000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 182.00 °F. TCC ( 83.33 °C. ) |
| logP (o/w): | 2.506 (est) |
| Soluble in: | |
| alcohol | |
| water, 472.7 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: camphoreous | |
| Odor Strength: | medium , recommend smelling in a 1.00 % solution or less |
| spicy minty camphoreous | |
| Odor Description: at 1.00 % in dipropylene glycol. | spicy minty camphoreous |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| Bicyclo[3.1.0]hexan-3-ol,4-methyl-1-(1-methylethyl)-, (1S,3S,4R,5R)- |
| Parchem |
| thujyl alcohol |
| 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 | |||
| Recommendation for thujyl alcohol usage levels up to: | |||
| 0.8000 % 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 | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 22 | |||
| Click here to view publication 22 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 5.00000 | 25.00000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | 2.00000 | 10.00000 | |
| cheese: | 3.00000 | 15.00000 | |
| chewing gum: | - | - | |
| condiments / relishes: | 2.00000 | 10.00000 | |
| confectionery froastings: | 4.00000 | 20.00000 | |
| egg products: | - | - | |
| fats / oils: | 2.00000 | 10.00000 | |
| fish products: | 1.00000 | 5.00000 | |
| frozen dairy: | 3.00000 | 15.00000 | |
| fruit ices: | 3.00000 | 15.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 5.00000 | 25.00000 | |
| imitation dairy: | 3.00000 | 15.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 1.00000 | 5.00000 | |
| milk products: | 3.00000 | 15.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | 1.00000 | 5.00000 | |
| processed fruits: | 2.00000 | 10.00000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 2.00000 | 10.00000 | |
| snack foods: | - | - | |
| soft candy: | 5.00000 | 25.00000 | |
| soups: | 2.00000 | 10.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | 2.00000 | 10.00000 | |
| 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 | |
| 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): | |
| Flavouring Group Evaluation 43: Thujyl alcohol from chemical group 8 View page or View pdf | |
| EPI System: | View |
| EPA Substance Registry Services (TSCA): | 21653-20-3 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 11967982 |
| National Institute of Allergy and Infectious Diseases: | Data |
| (1R,3R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol | |
| Chemidplus: | 0021653203 |
References:
| (1R,3R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 11967982 |
| Pubchem (sid): | 135046256 |
| Pherobase: | View |
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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | HMDB36112 |
| FooDB: | FDB010388 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| cedar | FR | |
| wormwood oil replacer | FR |
Occurrence (nature, food, other): note
| artemisia princeps pamp. Search Trop Picture | |
| artemisia vestita wall. flower oil @ 3.20% Data GC Search Trop Picture | |
| artemisia vestita wall. leaf oil @ 2.00% Data GC Search Trop Picture | |
| cedar western red cedar Search Trop Picture | |
| dianthus caryophyllum Search Trop Picture | |
| ginger - up to 4000 mg/kg Search Trop Picture | |
| southernwood Search Trop Picture | |
| wormwood wild wormwood Search Trop Picture |
Synonyms:
| (1S-(1alpha,3alpha, 4alpha,5alpha))-4- | methyl-1-(1-methyl ethyl) bicyclo(3.1.0)hexan-3-ol |
| (1S,3S,4R,5R)-4- | methyl-1-(1-methyl ethyl) bicyclo(3.1.0)hexan-3-ol |
| (1R,3R,5R)-4- | methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| tanacetyl alcohol | |
| (-)-3-neoiso | thujanol |
| 3- | thujanol |
| (-)- | thujol |
| 3- | thujol |