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thujyl alcohol
(1R,3R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol

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Name:(1R,3R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
CAS Number: 21653-20-3Picture of molecule3D/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
FLAVIS Number:02.207 (Old)
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: 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 mm/Hg @ 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 Chemical Sources Association
 
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
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
 average usual ppmaverage maximum ppm
baked goods: 5.0000025.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: 2.0000010.00000
cheese: 3.0000015.00000
chewing gum: --
condiments / relishes: 2.0000010.00000
confectionery froastings: 4.0000020.00000
egg products: --
fats / oils: 2.0000010.00000
fish products: 1.000005.00000
frozen dairy: 3.0000015.00000
fruit ices: 3.0000015.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 5.0000025.00000
imitation dairy: 3.0000015.00000
instant coffee / tea: --
jams / jellies: --
meat products: 1.000005.00000
milk products: 3.0000015.00000
nut products: --
other grains: --
poultry: 1.000005.00000
processed fruits: 2.0000010.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 2.0000010.00000
snack foods: --
soft candy: 5.0000025.00000
soups: 2.0000010.00000
sugar substitutes: --
sweet sauces: 2.0000010.00000
 
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/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
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):

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 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (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
For Odor
balsamic
iso
bornyl formate
FL/FR
citrus
ocimene quintoxide
FL/FR
floral
tuberose absolute (from concrete)
FL/FR
herbal
1,4-
cineole
FL/FR
dehydroxylinalool oxide
FL/FR
geranic oxide
FL/FR
herbal undecanol
FR
pine hexanol
FR
piperitone
FL/FR
minty
wintergreen oil
FL/FR
spicy
N,N-
diethyl octanamide
FR
laevo-
verbenone
FL/FR
thujonic
armoise oil
FR
woody
patchouli ethanol
FR
patchouli hexanol
FR
For Flavor
No flavor group found for these
3-
methyl cyclohexanone
FL
(Z,Z)-
photocitral A
FL
laevo-
verbenone
FL/FR
camphoreous
camphoreous
geranic oxide
FL/FR
cooling
1,4-
cineole
FL/FR
floral
tuberose absolute (from concrete)
FL/FR
green
ocimene quintoxide
FL/FR
minty
piperitone
FL/FR
wintergreen oil
FL/FR
woody
iso
bornyl formate
FL/FR
dehydroxylinalool oxide
FL/FR
 
Potential Uses:
FRcedar
FRwormwood oil replacer
 
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-neoisothujanol
3-thujanol
(-)-thujol
3-thujol
 
 
Notes:
Used as a food additive [EAFUS]
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