6-acetoxydihydrotheaspirane
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Notes :
Blends well with damascones.
 
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IUPAC Name - [2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
InChI - InChI=1/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3/t11-,14+,15+/m1/s1
InChIKey - LTAWGWRPOGXHBD-UGFHNGPFBB
SMILES - CC(=O)O[C@@]2(C)CCCC(C)(C)[C@]12CC[C@@H](C)O1
CAS Number : 57893-27-3
(EINECS) Number :261-005-3
FEMA Number :3651
Molar Refractivity :71.01 ± 0.4 cm3 (est)
Parachor :604.4 ± 6.0 cm3 (est)
Index of Refraction :1.480 ± 0.03 (est)
Surface Tension :34.3 ± 5.0 dyne/cm (est)
Density :1.01 ± 0.1 g/cm3 (est)
Polarizability :28.15 ± 0.5 10-24cm3 (est)
XlogP : 3.40 (est)
XlogP3-AA : 3.10 (est)
Molecular Weight : 254.3651400 (IUPAC) (PT) (112)
Formula :C15 H26 O3
NMR Predictor :Predict
 
 
IUPAC Name - [(2R,5S,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
InChI - InChI=1/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3/t11-,14-,15+/m1/s1
InChIKey - LTAWGWRPOGXHBD-DFBGVHRSBY
SMILES - CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C
CAS Number : 57967-72-3
(EINECS) Number :261-048-8
Molar Refractivity :71.01 ± 0.4 cm3 (est)
Parachor :604.4 ± 6.0 cm3 (est)
Index of Refraction :1.480 ± 0.03 (est)
Surface Tension :34.3 ± 5.0 dyne/cm (est)
Density :1.01 ± 0.1 g/cm3 (est)
Polarizability :28.15 ± 0.5 10-24cm3 (est)
XlogP : 3.40 (est)
XlogP3-AA : 3.10 (est)
Molecular Weight : 254.3651400 (IUPAC) (PT) (112)
Formula :C15 H26 O3
NMR Predictor :Predict
 
 
IUPAC Name - [(2R,5R,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
InChI - InChI=1/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3/t11-,14-,15-/m1/s1
InChIKey - LTAWGWRPOGXHBD-KCPJHIHWBC
SMILES - CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C
CAS Number : 57967-73-4
(EINECS) Number :261-049-3
Molar Refractivity :71.01 ± 0.4 cm3 (est)
Parachor :604.4 ± 6.0 cm3 (est)
Index of Refraction :1.480 ± 0.03 (est)
Surface Tension :34.3 ± 5.0 dyne/cm (est)
Density :1.01 ± 0.1 g/cm3 (est)
Polarizability :28.15 ± 0.5 10-24cm3 (est)
XlogP : 3.40 (est)
XlogP3-AA : 3.10 (est)
Molecular Weight : 254.3651400 (IUPAC) (PT) (112)
Formula :C15 H26 O3
NMR Predictor :Predict
 
 
IUPAC Name - [(2R,5R,10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
InChI - InChI=1/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3/t11-,14+,15-/m1/s1
InChIKey - LTAWGWRPOGXHBD-BYCMXARLBM
SMILES - CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C
CAS Number : 57967-74-5
(EINECS) Number :261-050-9
Molar Refractivity :71.01 ± 0.4 cm3 (est)
Parachor :604.4 ± 6.0 cm3 (est)
Index of Refraction :1.480 ± 0.03 (est)
Surface Tension :34.3 ± 5.0 dyne/cm (est)
Density :1.01 ± 0.1 g/cm3 (est)
Polarizability :28.15 ± 0.5 10-24cm3 (est)
XlogP : 3.40 (est)
XlogP3-AA : 3.10 (est)
Molecular Weight : 254.3651400 (IUPAC) (PT) (112)
Formula :C15 H26 O3
NMR Predictor :Predict
 
 
IUPAC Name - (2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl) acetate
InChI - InChI=1/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3
InChIKey - LTAWGWRPOGXHBD-UHFFFAOYAR
SMILES - CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C
CAS Number : 72541-09-4
Molar Refractivity :71.01 ± 0.4 cm3 (est)
Parachor :604.4 ± 6.0 cm3 (est)
Index of Refraction :1.480 ± 0.03 (est)
Surface Tension :34.3 ± 5.0 dyne/cm (est)
Density :1.01 ± 0.1 g/cm3 (est)
Polarizability :28.15 ± 0.5 10-24cm3 (est)
XlogP : 3.40 (est)
XlogP3-AA : 3.10 (est)
Molecular Weight : 254.3651400 (IUPAC) (PT) (112)
Formula :C15 H26 O3
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :6-Acetoxydihydrotheaspirane.
Fl@vouring Number : 13.087
FDA Mainterm : 6-ACETOXYDIHYDROTHEASPIRANE.
Suppliers :
Nanjing :1-oxaspiro[4.5]decan-6-ol,2,6,10,10-tetramethyl-,acetate,(2R,5S,6S)-rel-
orders in chinese.
Penta :6-acetoxydihydrotheaspirane
Organoleptics :
Odor Type :herbal
Odor Strength :high ,
recommend smelling in a 1.00 % solution or less
Odor Description:
at 1.00 % in dipropylene glycol.  		powerful citrus herbal green tea tangerine grapefruit mango passion fruit
Properties :
Appearence :white crystalline solid
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
Flash Ppoint : 260.00  °F.  TCC  ( 126.67 °C. )
logP (o/w) : 3.80
Safety :
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.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
Safety in Use :
Category :flavor and fragrance agents
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
 
Recommendation for 6-acetoxydihydrotheaspirane fragrance usage levels up to :
  0.1000 % in the fragrance concentrate.
 
 
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) : --
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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
[2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
(EINECS) Number :261-005-3
Chemidplus :057893273
EPA Substance Registry Services :57893-27-3
 
 
 
[(2R,5S,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
(EINECS) Number :261-048-8
Chemidplus :057967723
EPA Substance Registry Services :57967-72-3
 
 
 
[(2R,5R,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
(EINECS) Number :261-049-3
Chemidplus :057967734
EPA Substance Registry Services :57967-73-4
 
 
 
[(2R,5R,10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
(EINECS) Number :261-050-9
Chemidplus :057967745
EPA Substance Registry Services :57967-74-5
 
 
 
(2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl) acetate
Chemidplus :057893273
EPA Substance Registry Services :72541-09-4
References :
 
[2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
Pubchem :670891
 
[(2R,5S,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
Pubchem :686137
 
[(2R,5R,10R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
Pubchem :686138
 
[(2R,5R,10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl] acetate
Pubchem :686139
 
(2,6,6,10-tetramethyl-1-oxaspiro[4.5]decan-10-yl) acetate
Pubchem :670891
Other :
Export Tariff Code :2915.39.9050
FDA Everything Added to Food in the United States (EAFUS)View
Synonyms :
isospirene
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
(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
[(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
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
[2a,5a(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
Soluble in :
 alcohol
Insoluble in :
 water
Potential Blenders :    note
 arnica flower oilFL/FR
 basil oleoresin sweetFL/FR
 benzyl anthranilateFL/FR
(E)-alpha-bergamotene 
 blood orange oil italyFL/FR
isobutyl methyl anthranilateFL/FR
 cadinadiene 
 calamus rhizome oilFR
 cassis oxime 10%FR
 champaca absoluteFR
 champaca flower oil (michelia alba dc.)FR
 clary sage absoluteFL/FR
 clary sage oil franceFL/FR
(-)-cubenol 
 curcuma amada roxb. rhizome oil indiaCS
 cyperus root oil (cyperus rotundus)FR
 dihydronootkatoneFL
 dimethyl benzyl carbinyl propionateFR
2,4-dimethyl thiazoleFL
2,4-dimethyl-3-cyclohexene-1-methanyl acetateFR
 dipenteneFL/FR
 dipentene terpene hydrocarbon byproductsFR
(E,E)-2,4-dodecadien-1-alFL
 ethyl ethyl anthranilateFL/FR
 ethyl maltolFL/FR
 farneseneFL/FR
 galbanum oilFL/FR
(Z)-galbanum oxathianeFL/FR
 gardenia amideFR
 gardenia decaloneFR
 gardenia pentyl acetateFR
 genet absoluteFL/FR
 geranyl formateFL/FR
 grapefruit acetalFR
 grapefruit indeneFR
 grapefruit menthaneFL/FR
 grapefruit mercaptanFL/FR
 grapefruit nitrileFR
 grapefruit octenoneFR
 grapefruit oil c.p. (citrus paradisi macf. 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
 guaiacyl phenyl acetateFL/FR
(-)-guaiolFR
 guaiyl acetateFL/FR
 heptyl butyrateFL/FR
 ivy carbaldehydeFL/FR
2,4-ivy carbaldehydeFL/FR
3,5-ivy carbaldehydeFL/FR
3,6-ivy carbaldehydeFL/FR
 jambu oleoresinFL
 magnolia indeneFR
4-mercapto-4-methyl-2-pentanolFL
alpha-isomethyl ionone (90% min.)FL/FR
 mikan peel oilCS
 myrmac aldehydeFR
 neryl acetateFL/FR
 nootkatoneFL/FR
3-octyl acetateFL/FR
 osmanthus absoluteFL/FR
 peony acetonitrileFR
 phenethyl isobutyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
ketoisophoroneFL/FR
 rhubarb furanFR
 saffron pyranoneFR
 tangerine acetateFR
 tangerine nitrileFR
 tangerine oil americaFL/FR
 tangerine oil terpenelessFL/FR
 tea acetateFR
alpha-terpinyl methyl etherFL/FR
 tetrahydrolinaloolFL/FR
 tetrahydromyrcenyl acetateFR
 tridecanalFL/FR
(E)-2-tridecen-1-alFL/FR
2-tridecen-1-alFL/FR
(±)-2,4,8-trimethyl-7-nonen-2-olFL/FR
 valenceneFL/FR
 verbena absolute franceFL
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
Natural Occurrence in :    note
 not found in nature  


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