EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

6-acetoxydihydrotheaspirane
6-dihydrotheaspirane acetate

Sponsors

CAS Number: 57893-27-3Picture of molecule3D/inchi
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)
CAS Number: 57967-72-3Picture of molecule3D/inchi
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)
CAS Number: 57967-73-4Picture of molecule3D/inchi
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)
CAS Number: 57967-74-5Picture of molecule3D/inchi
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)
CAS Number: 72541-09-4Picture of molecule3D/inchi
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
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:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 6-ACETOXYDIHYDROTHEASPIRANE
 
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
 
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
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
6-Acetoxydihydrotheaspirane
Parchem
6-Acetoxydihydrotheaspirane
Synerzine
6-Acetoxydihydrotheaspirane
 
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
 
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
 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): --
 
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
 
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
 
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
 
Potential Blenders and core components note
For Odor
No odor group found for these
curcuma amada roxb. rhizome oil
CS
aldehydic
aldehydic
tridecanal
FL/FR
2-
tridecenal
FL/FR
balsamic
guaiacyl phenyl acetate
FL/FR
guaiyl acetate
FL/FR
caramellic
ethyl maltol
FL/FR
citrus
benzyl anthranilate
FR
(S)-(-)-
citronellal
FL/FR
citrus unshiu peel oil
FL/FR
dimethyl octenone
FR
2,4-
dimethyl-3-cyclohexene-1-methanyl acetate
FR
dipentene
FL/FR
grapefruit indene
FR
grapefruit mercaptan
FL/FR
grapefruit nitrile
FR
grapefruit oil c.p. california
FL/FR
grapefruit oil CO2 extract (citrus paradisi macf. var. falvedo)
FL/FR
grapefruit oil terpeneless
FL/FR
grapefruit pentanol
FR
myrmac aldehyde
FR
(+)-
nootkatone
FL/FR
ocimene quintoxide
FL/FR
blood
orange oil italy
FL/FR
rhubafuran
FR
tangerine acetate
FR
tangerine nitrile
FR
tangerine oil america
FL/FR
tangerine oil terpeneless
FL/FR
alpha-
terpinyl methyl ether
FL/FR
tetrahydromyrcenyl acetate
FR
(±)-2,4,8-
trimethyl-7-nonen-2-ol
FL/FR
valencene
FL/FR
verbena absolute france
FL/FR
floral
cassis oxime 10%
FR
champaca absolute
FR
cilantro herb oil egypt
FL/FR
dihydromyrcene
FR
dimethyl benzyl carbinyl propionate
FR
ethyl ethyl anthranilate
FL/FR
gardenia amide
FR
gardenia decalone
FR
gardenia pentyl acetate
FR
geranyl formate
FL/FR
geranyl tiglate
FL/FR
magnolia indene
FR
alpha-iso
methyl ionone (90% min.)
FL/FR
neryl acetate
FL/FR
peony acetonitrile
FR
phenethyl isobutyrate
FL/FR
2-
phenyl propyl isobutyrate
FL/FR
tea acetate
FR
tetrahydrolinalool
FL/FR
fruity
iso
butyl methyl anthranilate
FL/FR
grapefruit acetal
FR
heptyl butyrate
FL/FR
ocimen-1-yl acetate
FR
osmanthus flower absolute
FL/FR
green
agrumen aldehyde
FR
cilantro leaf oil
FL/FR
galbanum oil
FL/FR
3,5-
ivy carbaldehyde
FL/FR
ivy carbaldehyde
FL/FR
2,4-
ivy carbaldehyde
FL/FR
3,6-
ivy carbaldehyde
FL/FR
magnolia flower oil
FL/FR
herbal
acorus calamus rhizome oil
FR
arnica flower oil
FR
(R)-(+)-
citronellal
FL/FR
citrus ocimenol acetate
FR
clary sage absolute
FL/FR
clary sage oil france
FL/FR
eucalyptus citriodora oil
FR
freesia heptanol
FL/FR
geranic oxide
FL/FR
jambu oleoresin
FL/FR
3-
octyl acetate
FL/FR
petitgrain heptane
FR
saffron pyranone
FR
oswego
tea specialty
FR
licorice
sweet
basil oleoresin
FL/FR
musty
ketoiso
phorone
FL/FR
pine
dipentene terpene hydrocarbon byproducts
FR
spicy
cubeb oil CO2 extract (piper cubeba)
FL/FR
(-)-
cubenol
FL/FR
ginger oleoresin africa
FL/FR
ginger root oil cochin
FL/FR
sulfurous
grapefruit menthane
FL/FR
terpenic
gamma-
terpinene
FL/FR
tropical
cis-
galbanum oxathiane
FL/FR
genet absolute
FL/FR
waxy
(E)-2-
tridecenal
FL/FR
woody
cyperus root oil (cyperus rotundus)
FR
alpha-
farnesene
FL/FR
(-)-
guaiol
FR
polylimonene
FL/FR
For Flavor
No flavor group found for these
iso
butyl methyl anthranilate
FL/FR
(R)-(+)-
citronellal
FL/FR
(S)-(-)-
citronellal
FL/FR
citrus unshiu peel oil
FL/FR
dihydronootkatone
FL
dipentene
FL/FR
ethyl ethyl anthranilate
FL/FR
guaiyl acetate
FL/FR
2-
heptyl cyclopropane carboxylic acid
FL
ivy carbaldehyde
FL/FR
3,5-
ivy carbaldehyde
FL/FR
magnolia flower oil
FL/FR
4-
mercapto-4-methyl-2-pentanol
FL
3-
octyl butyrate
FL
osmanthus flower absolute
FL/FR
2-
phenyl propyl isobutyrate
FL/FR
polylimonene
FL/FR
(E)-4-
undecenal
FL
aldehydic
aldehydic
2-
tridecenal
FL/FR
camphoreous
geranic oxide
FL/FR
caramellic
ethyl maltol
FL/FR
citrus
cilantro leaf oil
FL/FR
freesia heptanol
FL/FR
grapefruit mercaptan
FL/FR
grapefruit oil c.p. california
FL/FR
grapefruit oil CO2 extract (citrus paradisi macf. var. falvedo)
FL/FR
grapefruit oil terpeneless
FL/FR
(+)-
nootkatone
FL/FR
blood
orange oil italy
FL/FR
ketoiso
phorone
FL/FR
tangerine oil america
FL/FR
tangerine oil terpeneless
FL/FR
(±)-2,4,8-
trimethyl-7-nonen-2-ol
FL/FR
valencene
FL/FR
verbena absolute france
FL/FR
coffee
2,4-
dimethyl thiazole
FL
cooling
jambu oleoresin
FL/FR
fatty
(E,E)-2,4-
dodecadienal
FL
floral
geranyl tiglate
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
neryl acetate
FL/FR
tetrahydrolinalool
FL/FR
green
clary sage absolute
FL/FR
alpha-
farnesene
FL/FR
galbanum oil
FL/FR
cis-
galbanum oxathiane
FL/FR
geranyl formate
FL/FR
heptyl butyrate
FL/FR
2,4-
ivy carbaldehyde
FL/FR
3,6-
ivy carbaldehyde
FL/FR
ocimene quintoxide
FL/FR
3-
octyl acetate
FL/FR
hay
genet absolute
FL/FR
herbal
cilantro herb oil egypt
FL/FR
clary sage oil france
FL/FR
honey
phenethyl isobutyrate
FL/FR
licorice
sweet
basil oleoresin
FL/FR
phenolic
guaiacyl phenyl acetate
FL/FR
spicy
cubeb oil CO2 extract (piper cubeba)
FL/FR
(-)-
cubenol
FL/FR
ginger oleoresin africa
FL/FR
ginger root oil cochin
FL/FR
sulfurous
grapefruit menthane
FL/FR
terpenic
gamma-
terpinene
FL/FR
waxy
tridecanal
FL/FR
(E)-2-
tridecenal
FL/FR
woody
alpha-
terpinyl methyl ether
FL/FR
 
Potential Uses:
FRabronia
 ash mountain ash berry
FRbergamot
FRcalamus oil replacer
FRcedrat
FRchamomile
FRchampaca
FL/FRcilantro
FRcitronella
FRcitrus
FRclary sage oil replacer
FRcologne
FRcolonia
FLcuracao
FL/FRcurrant bud absolute replacer
FRgenet
FRginger
FRgrapefruit
FRherbal
FRkumquat
FRlemon
FRlemongrass
FRlime
FRlinden flower
FL/FRlitsea cubeba
FRmandarin
FRmango
FRmelissa oil replacer
FRmock orange
FLnecterine
FRorange
FL/FRorange bitter orange peel
FRpassion fruit
FRrhubarb
FRrose tea rose
FRtangerine
FLtea
FLtea black tea
 tea china
FRtea green tea
FLtea herbal tea
FLtea lemon tea
FRverbena
FL/FRyerba mate
 
Occurrence (nature, food, other):note
 not found in nature
 
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
 
 
Notes:
Blends well with damascones. Flavouring ingredient
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