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4-tropical oxathiane
()-4-methyl-2-propyl-1,3-oxathiane

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Fragrance Demo Formulas
Flavor Demo Formulas
CAS Number: 1064678-08-5Picture of molecule3D/inchi
Molecular Weight:160.27972000
Formula:C8 H16 O S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Stereoisomeric composition to be specified. CASrn in Register does not specify stereoisomeric composition. Mixture of diastereoisomers: 25 % of each (EFFA, 2012j).
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
JECFA Food Flavoring:2089 ()-4-methyl-2-propyl-1,3-oxathiane
FLAVIS Number:16.122 (Old)
DG SANTE Food Flavourings:16.122 4-methyl-2-propyl-1,3-oxathiane
FEMA Number:4677 ()-4-methyl-2-propyl-1,3-oxathiane
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: ()-4-METHYL-2-PROPYL-1,3-OXATHIANE
 
Physical Properties:
Appearance:colorless to yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.94000 to 0.95000 @ 25.00 °C.
Pounds per Gallon - (est).: 7.822 to 7.905
Refractive Index:1.47690 @ 20.00 °C.
Boiling Point: 226.00 to 227.00 °C. @ 760.00 mm Hg (est)
Boiling Point: 79.00 to 80.00 °C. @ 10.00 mm Hg
Vapor Pressure:0.123000 mm/Hg @ 25.00 °C. (est)
Flash Point: 195.00 °F. TCC ( 90.80 °C. ) (est)
logP (o/w): 2.990 (est)
Soluble in:
 alcohol
 water, 672.1 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
onion garlic fruity sweet lychee pear
Odor Description:at 0.50 % in propylene glycol. onion garlic which developed into fruity and sweet notes with exotic characters of lychee fruit and Asian pear
Flavor Type: fruity
pineapple milky mango grape citrus bubble gum melon orangeflower currant bud black currant bud alliaceous bacon
Taste Description: pineapple milky mango grape citrus bubble gum melon orangeflower cassis alliaceous bacon
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
4-tropical oxathiane
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
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.24 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 230 (μg/person/day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
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: 25
 average usual ppmaverage maximum ppm
baked goods: 0.400001.00000
beverages(nonalcoholic): 0.400001.00000
beverages(alcoholic): 0.200001.00000
breakfast cereal: 0.100001.00000
cheese: --
chewing gum: 0.300001.00000
condiments / relishes: --
confectionery froastings: 0.300001.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: 0.100001.00000
gelatins / puddings: --
granulated sugar: --
gravies: 0.100001.00000
hard candy: 0.100001.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: 0.100001.00000
meat products: 0.100001.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: 0.200001.00000
processed vegetables: 0.200001.00000
reconstituted vegetables: --
seasonings / flavors: 0.200001.00000
snack foods: 0.200001.00000
soft candy: 0.100001.00000
soups: --
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): --
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): 0.100001.00000
Processed fruit (04.1): 0.500003.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.500003.00000
Confectionery (05.0): 0.700004.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100001.00000
Bakery wares (07.0): 0.400001.00000
Meat and meat products, including poultry and game (08.0): 0.100001.00000
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): 0.200001.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.400001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.200001.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.200001.00000
 
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):

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
National Institute of Allergy and Infectious Diseases:Data
4-methyl-2-propyl-1,3-oxathiane
 
References:
 4-methyl-2-propyl-1,3-oxathiane
NIST Chemistry WebBook:Search Inchi
Pubchem (cas):1064678-08-5
 
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):Search
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
methyl furfuryl disulfide
FL/FR
balsamic
iso
propyl cinnamate
FL/FR
caramellic
strawberry furanone acetate
FL/FR
ethereal
iso
propyl formate
FL/FR
iso
valeraldehyde propylene glycol acetal
FL/FR
floral
acetal 318
FR
para-
anisyl butyrate
FL/FR
blue lagoon fragrance
FR
cassis specialty
FR
black
currant bud concrete
FL/FR
ethyl linalyl acetate
FR
iso
eugenyl ethyl acetal
FR
alpha-
ionone
FL/FR
phenethyl acetate
FL/FR
rhodinyl butyrate
FL/FR
rhodinyl isobutyrate
FL/FR
rose butanoate
FL/FR
styralyl isobutyrate
FL/FR
fruity
allyl cyclohexyl propionate
FL/FR
butyl isobutyrate
FL/FR
iso
butyl isobutyrate
FL/FR
neo
caspirene
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
heptyl butyrate
FL/FR
kiwi specialty
FR
lychee fragrance
FR
methyl cyclohexyl acetate
FR
passion fruit fragrance
FR
green
ethyl (E,Z)-2,4-decadienoate
FL/FR
galbanum specialty
FR
heptanal dimethyl acetal
FL/FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
hexyl hexanoate
FL/FR
1-
penten-3-ol
FL/FR
phenoxyethyl isobutyrate
FL/FR
herbal
barosma betulina leaf oil
FL/FR
(E)-6-
methyl-3-hepten-2-one
FL/FR
viridiflorol
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
buchu mercaptan
FL/FR
ferula assa-foetida absolute
FL/FR
lychee mercaptan acetate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
2-(
methyl thio) phenol
FL/FR
passiflora acetate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
tropical
trans-
galbanum oxathiane
FL/FR
cis-
galbanum oxathiane
FL/FR
hexyl 2-methyl-3-pentenoate
FL/FR
3-
nonen-4-olide
FL/FR
passiflora edulis fruit extract
FL/FR
passiflora edulis fruit water
FL/FR
pina colada fragrance
FR
triflaige A
FR
tropical 3-thiobutyrate
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
allyl methyl trisulfide
FL
allyl propyl trisulfide
FL
neo
caspirene
FL/FR
diethyl trisulfide
FL
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
dipropyl sulfide
FL
ethyl 2-(methyl thio) acetate
FL
trans-
galbanum oxathiane
FL/FR
methyl 2-(methyl thio) acetate
FL
methyl butyl sulfide
FL
(E)-6-
methyl-3-hepten-2-one
FL/FR
3-
nonen-4-olide
FL/FR
S-
prenyl thioisobutyrate
FL
S-
prenyl thioisovalerate
FL
sorbyl propionate
FL
styralyl isobutyrate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
viridiflorol
FL/FR
allyl thiohexanoate
FL
alliaceous
alliaceous
allyl mercaptan
FL
allyl thiopropionate
FL
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
dipropyl trisulfide
FL
2-
methyl thioacetaldehyde
FL
anisic
para-
anisyl butyrate
FL/FR
balsamic
iso
propyl cinnamate
FL/FR
caramellic
strawberry furanone acetate
FL/FR
cheesy
methyl ketones
FL
coffee
methyl furfuryl disulfide
FL/FR
creamy
triacetin
FL
floral
alpha-
ionone
FL/FR
rhodinyl butyrate
FL/FR
rhodinyl isobutyrate
FL/FR
fruity
allyl cyclohexyl propionate
FL/FR
butyl isobutyrate
FL/FR
iso
butyl isobutyrate
FL/FR
black
currant bud concrete
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
hexyl 2-methyl-3-pentenoate
FL/FR
hexyl hexanoate
FL/FR
3-
mercaptohexyl hexanoate
FL
passion fruit distillates
FL
iso
propyl formate
FL/FR
rose butanoate
FL/FR
iso
valeraldehyde propylene glycol acetal
FL/FR
garlic
allyl methyl sulfide
FL
garlic oleoresin
FL
green
ethyl (E,Z)-2,4-decadienoate
FL/FR
cis-
galbanum oxathiane
FL/FR
heptanal dimethyl acetal
FL/FR
heptyl butyrate
FL/FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
1-
penten-3-ol
FL/FR
phenoxyethyl isobutyrate
FL/FR
herbal
barosma betulina leaf oil
FL/FR
buchu oil fractions
FL
honey
phenethyl acetate
FL/FR
juicy
lychee mercaptan acetate
FL/FR
meaty
(R,S)-2-
mercapto-3-butanol
FL
2-(
methyl thio) phenol
FL/FR
ortho-
thiocresol
FL
musty
2-
methyl 5-(methyl thio) furan
FL/FR
onion
methyl propyl trisulfide
FL
roasted
ethyl 3-(furfuryl thio) propionate
FL
seafood
1,4-
dithiane
FL
spicy
ethyl vinyl ketone
FL/FR
sulfurous
allyl sulfide
FL
buchu mercaptan
FL/FR
diallyl polysulfides
FL
diallyl tetrasulfide
FL
S-
ethyl thioacetate
FL
ferula assa-foetida absolute
FL/FR
furfuryl methyl sulfide
FL
furfuryl thiopropionate
FL
methyl 2-(methyl thio) butyrate
FL
methyl 4-(methyl thio) butyrate
FL
methyl thiomethyl butyrate
FL
tropical 3-thiobutyrate
FL/FR
tropical
anacardium occidentale fruit puree
FL
3-
mercaptohexyl butyrate
FL
passiflora acetate
FL/FR
passiflora edulis fruit extract
FL/FR
passiflora edulis fruit water
FL/FR
vegetable
2-
octen-4-one
FL/FR
 
Potential Uses:
 tropical fruit
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
(±)-4-methyl-2-propyl-1,3-oxathiane
4-methyl-2-propyl-1,3-oxathiane
1,3-oxathiane, 4-methyl-2-propyl-
2-propyl-4-methyl-1,3-oxathiane
 

Articles:

Google Patents:NOVEL 1,3-OXATHIANE COMPOUNDS AND THEIR USE IN FLAVOR AND FRAGRANCE COMPOSITIONS
US Patents:8,598,110 - 1,3-oxathiane compounds and their use in flavor and fragrance compositions
PubMed:A new efficient enantioselective synthesis of (+)-cis-2-methyl-4-propyl-1,3-oxathiane, a valuable ingredient for the aroma of passion fruit.
Leffingwell & Associates:Flavor Properties of FEMA GRAS List 25 flavor chemicals
Google Patents:1,3-oxathiane compounds and their use in flavor and fragrance compositions
US Patents:8,173,822 - 1,3-oxathiane compounds and their use in flavor and fragrance compositions
 
Notes:
Chemical Nomenclature provided by BARK Information Services.
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