sclareol
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IUPAC name :(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
InChI :InChI=1/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15u,16-,18+,19+,20-/m1/s1
InChIKey :XVULBTBTFGYVRC-FFADBYAMBG
SMILES :CC1(CCC[C@]2(C1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)C)C
cas number :515-03-7
(EINECS) number :208-194-0
beilstein number :2054148
fema number :4502
coe number :10311
fl. number :02.206
molar refractivity :93.38 ± 0.3 cm3
parachor :789.1 ± 4.0 cm3
index of refraction :1.489 ± 0.02
surface tension :35.5 ± 3.0 dyne/cm
density :0.954 ± 0.06 g/cm3
polarizability :37.02 ± 0.5 10-24cm3
XlogP : 6.00
molecular weight : 308.4986400 (IUPAC)
formula :C20 H36 O2
NMR Predictor :Predict
 
 
IUPAC name :(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
InChI :InChI=1/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
InChIKey :XVULBTBTFGYVRC-HHUCQEJWBX
SMILES :CC1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)C)C
cas number :515-03-7  (RRS)
fema number :4502
molar refractivity :93.38 ± 0.3 cm3
parachor :789.1 ± 4.0 cm3
index of refraction :1.489 ± 0.02
surface tension :35.5 ± 3.0 dyne/cm
density :0.954 ± 0.06 g/cm3
polarizability :37.02 ± 0.5 10-24cm3
XlogP : 6.00
molecular weight : 308.4986400 (IUPAC)
formula :C20 H36 O2
NMR Predictor :Predict
 
 
export tariff code :2906.19.0000
fda reg :unspecified
Suppliers :
Advanced Biotech :sclareol
98% min. natural
Odor:  Musky, Woody
Berje :Sclareol
Fleurchem :sclareol
natural
Penta :sclareol
natural
Sigma-Aldrich-Aldrich :Sclareol
organoleptics :
odor type :balsamic
odor strength :low
odor description :¹
at 100.00 %.  		sweet balsam clary amber woody weedy
odor sample from :RJR Technical Company
substantivity :292  Hour(s)
properties :
appearence :amber solid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
melting point : 95.00 to 100.00 °C. @ 760.00 mm Hg
boiling point : 218.00 to 220.00 °C. @ 19.00 mm Hg
flash point :not determined
logP (o/w) : 5.54
safety :
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.
Oral Toxicity(LD50) :
  Oral-Rat    >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 115S, 1992.

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 115S, 1992.

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.67 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
IFRA purity specification :98% minimum purity
recommendation for sclareol usage levels up to :
  4.0000 % in the fragrance concentrate.
 
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 on the "LIBRARY" link.
publication number : 24
 average usual ppmaverage maximum ppm
baked goods : 10.0000050.00000
beverages(nonalcoholic) : 5.0000025.00000
beverages(alcoholic) : 5.0000025.00000
breakfast cereal : 5.0000025.00000
cheese : 7.0000035.00000
chewing gum : --
condiments / relishes : 20.00000100.00000
confectionery froastings : 10.0000050.00000
egg products : --
fats / oils : 5.0000025.00000
fish products : 2.0000010.00000
frozen dairy : 7.0000035.00000
fruit ices : 10.0000050.00000
gelatins / puddings : 10.0000050.00000
granulated sugar : --
gravies : 5.0000025.00000
hard candy : 10.0000050.00000
imitation dairy : 7.0000035.00000
instant coffee / tea : 5.0000025.00000
jams / jellies : 7.0000035.00000
meat products : 2.0000010.00000
milk products : 7.0000035.00000
nut products : 5.0000025.00000
other grains : 5.0000025.00000
poultry : 2.0000010.00000
processed fruits : 7.0000035.00000
processed vegetables : 7.0000035.00000
reconstituted vegetables : 7.0000035.00000
seasonings / flavors : 5.0000025.00000
snack foods : 10.0000050.00000
soft candy : 10.0000050.00000
soups : 5.0000025.00000
sugar substitutes : --
sweet sauces : 5.0000025.00000
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
IFRA :IFRA - ( Found under : Sclareol )
Cancer Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :2
 
 
 
 (1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
(EINECS) number :208-194-0
RTECS :QK0301900 for 515-03-7
chemidplus :000515037
EPA Substance Registry Services :515-03-7
 (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
references :
 (1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
fl. number :02.206
NIST Chemistry WebBook :515037
pubchem :215357
 (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
pubchem :619393
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1988)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
alpha-ethenyl decahydro-2-hydroxy-a,2,5,5,8a-pentamethyl(1R-(1alpha(R*),2beta,4abeta,8H
(1theta- (1alpha (theta),2beta, 4abeta,8aalpha))-alpha-ethenyl decahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-1-naphthalene propanol
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
(1R-(1alpha(R*), 2beta,4abeta, 8aalpha))-2-hydroxy-alpha,2,5,5,8a-pentamethyl-alpha-vinyl decahydronaphthalene-1-propan-1-ol
(13R)-labd-14-ene-8,13-diol
(-)-sclareol
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetoxymethyl isolongifolene
 amber butanol
 amber carane
 amber cyclohexanol
 amber decane
 amber decatriene
 amber dioxane
 amber formate
 amber furan
 amber naphthofuran
 amber oxepin
 amber pentadecane
 amber spirolene
 ambergris naphthol
 ambrene acetal
 ambrette seed absolute
 ambrinol
 ambroxan
 animal carbolactone
4-tert-butyl cyclohexane carboxaldehyde
beta-caryophyllene alcohol acetate
 cedarwood oil texas
alpha-cedrene epoxide
 cedrenyl acetate
 cedrol methyl ether
 cedryl acetate
 cistus oil
 civet decenone
 clary acetate
 clary octenone
 clary propyl acetate
 clary sage oil
 clary sage resin
 cyclohexadecanone
 cyclohexyl crotonate
 decanal / methyl anthranilate schiff's base
 dihydro-beta-ionone
 elecampane root oil
 formoxymethyl isolongifolene
 grapefruit oil
 heliotropin
 hydroxymethyl isolongifolene 50% in dpg
 juniper lactone
 labdanum absolute resinoid
 mastic absolute
 methyl alpha-ionone
 musk methyl ketone
 orange oil bitter
omega-pentadecalactone
 sclarene
 sclareolide
 tetradecanal
 timber dioxolane
 timber propanol
 tobacco butenal
 tobacco dodecane
 tobacco leaf absolute
 tobacco nonene
 treemoss absolute
 valencene
 verymoss
 woody carboxylate
 woody cyclohexanone
 woody dioxolane
 woody epoxide
 woody ether
 woody nonane
 woody propanol
(odor and/or flavor) used in :
 amber
 balsam
 clary sage
 oriental
 woody
natural occurrence in :
data pageclary sage oil france @ 0.10-0.20%
data pageclary sage oil greece @ 5.20%
data pageclary sage oil spain @ 0.45%
data pagesalvia atropatana bunge oil iran @ 13.30%
salvia sclarea l.



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