4-tropical oxathiane
(±)-4-methyl-2-propyl-1,3-oxathiane
 
Notes:
Chemical Nomenclature provided by BARK Information Services.
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CAS Number: 1064678-08-5Picture of molecule3D/inchi
FDA UNII: AYG5B4GG7B
XlogP3-AA: 2.70 (est)
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:
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JECFA Food Flavoring: 2089  ()-4-methyl-2-propyl-1,3-oxathiane
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 (SATF):1064678-08-5 ; (±)-4-METHYL-2-PROPYL-1,3-OXATHIANE
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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 mmHg @ 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
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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).
 
 
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Cosmetic Information:
None found
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Suppliers:
Parchem
4-tropical oxathiane
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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Safety in Use Information:
Category: flavor and fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
 
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
Click here to view publication 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
Chewing gum (05.0): --
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
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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 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
Laboratory Chemical Safety Summary : 46195362
National Institute of Allergy and Infectious Diseases: Data
 4-methyl-2-propyl-1,3-oxathiane
Chemidplus: 1064678085
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References:
 4-methyl-2-propyl-1,3-oxathiane
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 46195362
Pubchem (cas): 1064678-08-5
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Other Information:
(IUPAC): Atomic Weights of the Elements 2011 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS): View
HMDB (The Human Metabolome Database): Search
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
alliaceous
 methyl furfuryl disulfideFL/FR
balsamic
isopropyl cinnamateFL/FR
caramellic
 strawberry furanone acetateFL/FR
ethereal
isopropyl formateFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
floral
 acetal 318FR
para-anisyl butyrateFL/FR
 blue lagoon fragranceFR
 cassis specialtyFR
black currant bud concreteFL/FR
 ethyl linalyl acetateFR
isoeugenyl ethyl acetalFR
alpha-iononeFL/FR
 phenethyl acetateFL/FR
 rhodinyl butyrateFL/FR
 rhodinyl isobutyrateFL/FR
 rose butanoateFL/FR
 styralyl isobutyrateFL/FR
fruity
 allyl cyclohexyl propionateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
2-isobutyl-5-methyl thiazole 
 ethyl 3-hydroxyhexanoateFL/FR
 geranyl methyl tiglate 
 heptyl butyrateFL/FR
 kiwi specialtyFR
 lychee fragranceFR
 methyl cyclohexyl acetateFR
 neocaspireneFL/FR
 passion fruit fragranceFR
green
 ethyl (E,Z)-2,4-decadienoateFL/FR
 galbanum specialtyFR
 heptanal dimethyl acetalFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
 hexyl hexanoateFL/FR
1-penten-3-olFL/FR
 phenoxyethyl isobutyrateFL/FR
2,2,4-trimethyl-1,3-oxathiane 
herbal
 barosma betulina leaf oilFL/FR
(E)-6-methyl-3-hepten-2-oneFL/FR
 viridiflorolFL/FR
spicy
 ethyl vinyl ketoneFL/FR
 buchu mercaptanFL/FR
 ferula assa-foetida absoluteFL/FR
 lychee mercaptan acetateFL/FR
2-methyl 5-(methyl thio) furanFL/FR
2-(methyl thio) phenolFL/FR
 passiflora acetateFL/FR
S-tropical 2-thiobutyrateFL/FR
tropical
cis-galbanum oxathianeFL/FR
trans-galbanum oxathianeFL/FR
 hexyl 2-methyl-3-pentenoateFL/FR
3-nonen-4-olideFL/FR
 passiflora edulis fruit extractFL/FR
 passiflora edulis fruit waterFL/FR
 pina colada fragranceFR
 triflaige A (ZEON)FR
 tropical 3-thiobutyrateFL/FR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
 allyl methyl trisulfideFL
 allyl propyl trisulfideFL
2-isobutyl-5-methyl thiazole 
 diethyl trisulfideFL
S-(2,5-dimethyl-3-furyl) ethane thioateFL
 dipropyl sulfideFL
 ethyl 2-(methyl thio) acetateFL
trans-galbanum oxathianeFL/FR
 methyl 2-(methyl thio) acetateFL
 methyl butyl sulfideFL
(E)-6-methyl-3-hepten-2-oneFL/FR
 neocaspireneFL/FR
3-nonen-4-olideFL/FR
S-prenyl thioisobutyrateFL
S-prenyl thioisovalerateFL
 sorbyl propionateFL
 styralyl isobutyrateFL/FR
2,2,4-trimethyl-1,3-oxathiane 
S-tropical 2-thiobutyrateFL/FR
 viridiflorolFL/FR
 allyl thiohexanoateFL
alliaceous
 allyl mercaptanFL
 allyl thiopropionateFL
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
 dipropyl trisulfideFL
2-methyl thioacetaldehydeFL
anisic
para-anisyl butyrateFL/FR
balsamic
isopropyl cinnamateFL/FR
caramellic
 strawberry furanone acetateFL/FR
cheesy
 methyl ketonesFL
coffee
 methyl furfuryl disulfideFL/FR
creamy
 triacetinFL
floral
alpha-iononeFL/FR
 rhodinyl butyrateFL/FR
 rhodinyl isobutyrateFL/FR
fruity
 allyl cyclohexyl propionateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
black currant bud concreteFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 geranyl methyl tiglate 
 hexyl 2-methyl-3-pentenoateFL/FR
 hexyl hexanoateFL/FR
3-mercaptohexyl hexanoateFL
 passion fruit distillatesFL
isopropyl formateFL/FR
 rose butanoateFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
garlic
 allyl methyl sulfideFL
 garlic oleoresinFL
green
 ethyl (E,Z)-2,4-decadienoateFL/FR
cis-galbanum oxathianeFL/FR
 heptanal dimethyl acetalFL/FR
 heptyl butyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
1-penten-3-olFL/FR
 phenoxyethyl isobutyrateFL/FR
herbal
 barosma betulina leaf oilFL/FR
 buchu oil fractionsFL
honey
 phenethyl acetateFL/FR
juicy
 lychee mercaptan acetateFL/FR
meaty
(R,S)-2-mercapto-3-butanolFL
2-(methyl thio) phenolFL/FR
ortho-thiocresolFL
musty
2-methyl 5-(methyl thio) furanFL/FR
onion
 methyl propyl trisulfideFL
roasted
 ethyl 3-(furfuryl thio) propionateFL
seafood
1,4-dithianeFL
spicy
 ethyl vinyl ketoneFL/FR
sulfurous
 allyl sulfideFL
 buchu mercaptanFL/FR
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
S-ethyl thioacetateFL
 ferula assa-foetida absoluteFL/FR
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 4-(methyl thio) butyrateFL
 methyl thiomethyl butyrateFL
 tropical 3-thiobutyrateFL/FR
tropical
 anacardium occidentale fruit pureeFL
3-mercaptohexyl butyrateFL
 passiflora acetateFL/FR
 passiflora edulis fruit extractFL/FR
 passiflora edulis fruit waterFL/FR
vegetable
2-octen-4-oneFL/FR
 
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Potential Uses:
 tropical fruit 
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Occurrence (nature, food, other): note
 not found in nature
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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
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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
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