6-acetoxydihydrotheaspirane
6-dihydrotheaspirane acetate
 
Notes:
Blends well with damascones. Flavouring ingredient
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      W01303 6-Acetoxydihydrotheaspirane
       
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[2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate (Click)
CAS Number: 57893-27-3Picture of molecule
ECHA EINECS - REACH Pre-Reg: 261-005-3
FDA UNII: 5V7Y54AAIG
Nikkaji Web: J300.183K
MDL: MFCD00238524
XlogP3-AA: 3.10 (est)
Molecular Weight: 254.36982000
Formula: C15 H26 O3
NMR Predictor: Predict (works with chrome or firefox)
[(2R,5S,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate (Click)
CAS Number: 57967-72-3Picture of molecule
ECHA EINECS - REACH Pre-Reg: 261-048-8
Nikkaji Web: J300.190C
XlogP3-AA: 3.10 (est)
Molecular Weight: 254.36982000
Formula: C15 H26 O3
NMR Predictor: Predict (works with chrome or firefox)
[(2R,5R,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate (Click)
CAS Number: 57967-73-4Picture of molecule
ECHA EINECS - REACH Pre-Reg: 261-049-3
Nikkaji Web: J300.191A
XlogP3-AA: 3.10 (est)
Molecular Weight: 254.36982000
Formula: C15 H26 O3
NMR Predictor: Predict (works with chrome or firefox)
[(2R,5R,10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate (Click)
CAS Number: 57967-74-5Picture of molecule
ECHA EINECS - REACH Pre-Reg: 261-050-9
Nikkaji Web: J300.192J
XlogP3-AA: 3.10 (est)
Molecular Weight: 254.36982000
Formula: C15 H26 O3
NMR Predictor: Predict (works with chrome or firefox)
(2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl) acetate (Click)
CAS Number: 72541-09-4Picture of molecule
Nikkaji Web: J447.167I
XlogP3-AA: 3.10 (est)
Molecular Weight: 254.36982000
Formula: C15 H26 O3
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: (EFFA, 2006k). According to EFFA Assay min is 96-100 % (Sum of two isomers). Specifications (EFFA, 2006; EFFA. 2010). According to EFFA Assay min is 96-100% (Sum of two isomers).
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
IBM Patents: Obtain
Pubchem Patents: Search
JECFA Food Flavoring: 1647  6-acetoxydihydrotheaspirane
Flavis Number: 13.087 (Old)
DG SANTE Food Flavourings: 13.087  6-acetoxydihydrotheaspirane
FEMA Number: 3651  6-acetoxydihydrotheaspirane
FDA Mainterm: 6-ACETOXYDIHYDROTHEASPIRANE
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Physical Properties:
Appearance: white crystalline solid (est)
Assay: 96.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Melting Point: 50.00 to  53.00 °C. @ 760.00 mm Hg
Boiling Point: 293.00 to  295.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.001000 mm/Hg @ 25.00 °C. (est)
Flash Point: 260.00 °F. TCC ( 126.67 °C. )
logP (o/w): 3.658 (est)
Soluble in:
 alcohol
 water, 4.081 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: herbal
Odor Strength: high ,
recommend smelling in a 1.00 % solution or less
 citrus  herbal  tea green tea  tangerine  grapefruit  mango  passion fruit  
Odor Description:
at 1.00 % in dipropylene glycol. 
powerful citrus herbal green tea tangerine grapefruit mango passion fruit
  
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
6-Acetoxydihydrotheaspirane
CTC Organics
6-Acetoxydihydrotheaspirane
Parchem
6-Acetoxydihydrotheaspirane
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Safety Information:
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
 
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
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 6-acetoxydihydrotheaspirane usage levels up to:
  0.1000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 940 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
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: 13
Click here to view publication 13
 average usual ppmaverage maximum ppm
baked goods: -0.50000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -0.30000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.20000
hard candy: --
imitation dairy: --
instant coffee / tea: -0.05000
jams / jellies: --
meat products: -0.50000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: -0.10000
snack foods: -0.50000
soft candy: --
soups: -0.20000
sugar substitutes: --
sweet sauces: --
 
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): 1.000008.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): 1.0000080.00000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000020.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 2.000007.00000
Bakery wares (07.0): 2.000006.00000
Meat and meat products, including poultry and game (08.0): --
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 1.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 1.000005.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 2.0000010.00000
Ready-to-eat savouries (15.0): 1.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
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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):
Scientific Opinion on Flavouring Group Evaluation 90 (FGE.90): Consideration of Aliphatic, acyclic and alicyclic terpenoid tertiary alcohols and structurally related substances evaluated by JECFA (68th meeting)FGE.18Rev1 (2009)
View page or View pdf
Statement on List of Representative Substances for Testing. The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000).
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 90, Revision 1 (FGE.90Rev1): consideration of six substances evaluated by JECFA (68th meeting) structurally related to aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters evaluated by EFSA in FGE.18Rev1 and FGE.75Rev1
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 57893-27-3
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 93838
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 [2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
Chemidplus: 0057893273
 [(2R,5S,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
Chemidplus: 0057967723
 [(2R,5R,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
Chemidplus: 0057967734
 [(2R,5R,10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
Chemidplus: 0057967745
 (2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl) acetate
Chemidplus: 0072541094
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References:
 [2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 57893-27-3
Pubchem (cid): 93838
Pubchem (sid): 135050797
 [(2R,5S,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 57967-72-3
Pubchem (cid): 108785
Pubchem (sid): 135065556
 [(2R,5R,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 57967-73-4
Pubchem (cid): 108786
Pubchem (sid): 135065557
 [(2R,5R,10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 57967-74-5
Pubchem (cid): 108787
Pubchem (sid): 135065558
 (2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl) acetate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 72541-09-4
Pubchem (cid): 93838
Pubchem (sid): 135268079
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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): HMDB40276
FooDB: FDB019995
Export Tariff Code: 2915.39.9050
ChemSpider: View
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
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Potential Blenders and core components note
 
For Odor
aldehydic
aldehydic
 tridecanalFL/FR
(E)-2-tridecenalFL/FR
2-tridecenalFL/FR
balsamic
 guaiacyl phenyl acetateFL/FR
 guaiyl acetateFL/FR
caramellic
 ethyl maltolFL/FR
citrus
 benzyl anthranilateFR
 dimethyl octenoneFR
2,4-dimethyl-3-cyclohexene-1-methanyl acetateFR
 dipenteneFL/FR
 grapefruit indeneFR
 grapefruit mercaptanFL/FR
 grapefruit nitrileFR
 grapefruit oil c.p. (citrus paradisi var. red blush) 
 grapefruit oil c.p. californiaFL/FR
 grapefruit oil CO2 extract (citrus paradisi macf. var. falvedo)FL/FR
 grapefruit oil terpenelessFL/FR
 grapefruit pentanolFR
 myrmac aldehydeFR
(+)-nootkatoneFL/FR
blood orange oil italyFL/FR
 rhubafuranFR
 tangerine acetateFR
 tangerine nitrileFR
 tangerine oil americaFL/FR
 tangerine oil terpenelessFL/FR
alpha-terpinyl methyl etherFL/FR
 tetrahydromyrcenyl acetateFR
(±)-2,4,8-trimethyl-7-nonen-2-olFL/FR
 valenceneFL/FR
 verbena absolute franceFL/FR
floral
 cassis oxime 10%FR
 champaca absoluteFR
 dimethyl benzyl carbinyl propionateFR
 ethyl ethyl anthranilateFL/FR
 gardenia amideFR
 gardenia decaloneFR
 gardenia pentyl acetateFR
 geranyl formateFL/FR
 magnolia indeneFR
alpha-isomethyl ionone (90% min.)FL/FR
 neryl acetateFL/FR
 peony acetonitrileFR
 phenethyl isobutyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
 tea acetateFR
 tetrahydrolinaloolFL/FR
fruity
isobutyl methyl anthranilateFL/FR
 grapefruit acetalFR
 heptyl butyrateFL/FR
 osmanthus flower absoluteFL/FR
green
 galbanum oilFL/FR
3,6-ivy carbaldehydeFL/FR
2,4-ivy carbaldehydeFL/FR
 ivy carbaldehydeFL/FR
3,5-ivy carbaldehydeFL/FR
 magnolia flower oilFL/FR
herbal
 acorus calamus rhizome oilFR
 arnica flower oilFR
 clary sage absoluteFL/FR
 clary sage oil franceFL/FR
 jambu oleoresinFL/FR
3-octyl acetateFL/FR
 saffron pyranoneFR
licorice
sweet basil oleoresinFL/FR
musty
ketoisophoroneFL/FR
pine
 dipentene terpene hydrocarbon byproductsFR
spicy
 cadinadiene 
(-)-cubenolFL/FR
sulfurous
 grapefruit menthaneFL/FR
tropical
cis-galbanum oxathianeFL/FR
 genet absoluteFL/FR
woody
(E)-alpha-bergamotene 
 cyperus root oil (cyperus rotundus)FR
alpha-farneseneFL/FR
(-)-guaiolFR
 
For Flavor
 
No flavor group found for these
(E)-alpha-bergamotene 
isobutyl methyl anthranilateFL/FR
 cadinadiene 
 dihydronootkatoneFL
 dipenteneFL/FR
 ethyl ethyl anthranilateFL/FR
 grapefruit oil c.p. (citrus paradisi var. red blush) 
 guaiyl acetateFL/FR
3,6-ivy carbaldehydeFL/FR
3,5-ivy carbaldehydeFL/FR
 ivy carbaldehydeFL/FR
2,4-ivy carbaldehydeFL/FR
 magnolia flower oilFL/FR
4-mercapto-4-methyl-2-pentanolFL
alpha-isomethyl ionone (90% min.)FL/FR
 osmanthus flower absoluteFL/FR
2-phenyl propyl isobutyrateFL/FR
aldehydic
2-tridecenalFL/FR
bitter
 tridecanalFL/FR
caramellic
 ethyl maltolFL/FR
citrus
 grapefruit mercaptanFL/FR
 grapefruit oil c.p. californiaFL/FR
 grapefruit oil CO2 extract (citrus paradisi macf. var. falvedo)FL/FR
 grapefruit oil terpenelessFL/FR
(+)-nootkatoneFL/FR
blood orange oil italyFL/FR
ketoisophoroneFL/FR
 tangerine oil americaFL/FR
 tangerine oil terpenelessFL/FR
(±)-2,4,8-trimethyl-7-nonen-2-olFL/FR
 valenceneFL/FR
 verbena absolute franceFL/FR
coffee
2,4-dimethyl thiazoleFL
cooling
 jambu oleoresinFL/FR
fatty
(E,E)-2,4-dodecadienalFL
floral
 neryl acetateFL/FR
 tetrahydrolinaloolFL/FR
green
 clary sage absoluteFL/FR
alpha-farneseneFL/FR
 galbanum oilFL/FR
cis-galbanum oxathianeFL/FR
 geranyl formateFL/FR
3-octyl acetateFL/FR
hay
 genet absoluteFL/FR
herbal
 clary sage oil franceFL/FR
honey
 phenethyl isobutyrateFL/FR
licorice
sweet basil oleoresinFL/FR
phenolic
 guaiacyl phenyl acetateFL/FR
spicy
(-)-cubenolFL/FR
sulfurous
 grapefruit menthaneFL/FR
tropical
 heptyl butyrateFL/FR
waxy
(E)-2-tridecenalFL/FR
woody
alpha-terpinyl methyl etherFL/FR
 
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Potential Uses:
 abroniaFR
 ash mountain ash berry 
 bergamotFR
 calamusFR
 cassis black currant budFL/FR
 cedratFL/FR
 chamomileFR
 champaca champakFR
 cilantroFL/FR
 citronellaFL/FR
 citrusFR
 clary sageFL/FR
 cologneFR
 coloniaFR
 curacaoFL
 genet genista broomFR
 gingerFR
 grapefruitFR
 herbalFR
 kumquatFR
 lemonFR
 lemongrassFR
 limeFR
 linden blossom limeflower tilleulFR
 litsea cubebaFL/FR
 mandarinFR
 mangoFR
 mateFL/FR
 melissa balmFL
 necterineFL
 orangeFR
 orange bitterFL/FR
 orange mockFR
 passion fruitFR
 rhubarbFR
 rose tea roseFR
 tangerineFR
 tea 
 tea blackFL
 tea china 
 tea greenFR
 tea herbalFL
 tea lemonFL
 verbenaFR
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
6-dihydrotheaspirane acetate
isospirene
1-oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetate
2RS,5SR,6SR-2,6,10,10-tetramethyl-1-oxaspiro 4,5 dec-6-yl acetate
(2,6,10,10-tetramethyl-1-oxaspiro(4.5)dec-6-yl) acetate
(2a,5a(S*))-2,6,10,10-tetramethyl-1-oxaspiro(4.5)decan-6-yl acetate
(2alpha,5alpha(S*))-2,6,10,10-tetramethyl-1-oxaspiro(4.5)decan-6-yl acetate
2,6,10,10-tetramethyl-1-oxaspiro(4.5)decan-6-yl acetate
2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-yl acetate
[(2R,5R,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
[(2R,5R,10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
[(2R,5S,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
[2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
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