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

S-prenyl thioisovalerate
S-prenyl thioisopentanoate

Sponsors

CAS Number: 75631-91-3Picture of molecule3D/inchi
FDA UNII:701V2T2HQ7
Nikkaji Web:J390.560H
XlogP3-AA:3.40 (est)
Molecular Weight:186.31766000
Formula:C10 H18 O S
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring 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
FLAVIS Number:12.221 (Old)
DG SANTE Food Flavourings:12.221 S-prenyl thioisopentanoate
FEMA Number:4761 S-prenyl thioisovalerate
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.00300 to 1.00900 @ 25.00 °C.
Pounds per Gallon - (est).: 8.346 to 8.396
Refractive Index:1.47500 to 1.48100 @ 20.00 °C.
Boiling Point: 248.00 °C. @ 760.00 mm Hg
Boiling Point: 88.00 to 92.00 °C. @ 4.00 mm Hg
Soluble in:
 alcohol
 water, 60.47 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous fruity tropical durian passion fruit fruit dried fruit
Odor Description:at 0.10 % in propylene glycol. sulfurous fruity tropical durian passion fruit
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Aston Chemical
For experimental / research use only.
S-Prenyl Thioisopentanoate
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: flavoring agents
Recommendation for S-prenyl thioisovalerate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 150 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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: 26
 average usual ppmaverage maximum ppm
baked goods: 0.010000.50000
beverages(nonalcoholic): 0.010000.50000
beverages(alcoholic): 0.010000.50000
breakfast cereal: --
cheese: --
chewing gum: 0.030001.00000
condiments / relishes: 0.010000.50000
confectionery froastings: 0.010000.50000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.010000.50000
hard candy: 0.010000.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: 0.010000.50000
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: 0.001000.50000
processed vegetables: 0.001000.50000
reconstituted vegetables: --
seasonings / flavors: 0.010000.05000
snack foods: 0.010000.05000
soft candy: 0.010000.05000
soups: 0.010000.05000
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): 0.400002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.200001.00000
Edible ices, including sherbet and sorbet (03.0): 0.400002.00000
Processed fruit (04.1): 0.300001.50000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.400002.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.400002.00000
Meat and meat products, including poultry and game (08.0): 0.100000.40000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.40000
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): 0.400002.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.200001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.400002.00000
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): 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):
Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf
Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
View page or View pdf
Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): 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
Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf
Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): 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 8, Revision 3 (FGE.08Rev3): 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 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 :53471638
National Institute of Allergy and Infectious Diseases:Data
S-(3-methylbut-2-enyl) 3-methylbutanethioate
Chemidplus:0075631913
 
References:
 S-(3-methylbut-2-enyl) 3-methylbutanethioate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):53471638
Pubchem (sid):126510368
 
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
HMDB (The Human Metabolome Database):Search
ChemSpider:View
 
Potential Blenders and core components note
For Odor
For Flavor
No flavor group found for these
iso
amyl 3-methyl thiopropionate
FL
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
ethyl 2-(methyl thio) acetate
FL
ethyl 2-methyl-2-(methyl thio) propionate
FL
methyl 2-(methyl thio) acetate
FL
S-
prenyl thioisobutyrate
FL
sorbyl propionate
FL
allyl thiohexanoate
FL
3-
mercapto-3-methyl-1-butyl acetate
FL
cheesy
cheesy
methyl ketones
FL
citrus
3-
mercaptoheptyl acetate
FL
creamy
triacetin
FL
fruity
3-
mercaptohexyl hexanoate
FL
methionyl butyrate
FL
passion fruit distillates
FL
herbal
buchu oil fractions
FL
sulfurous
S-
ethyl thioacetate
FL
methyl 2-(methyl thio) butyrate
FL
methyl thiomethyl butyrate
FL
tropical
anacardium occidentale fruit puree
FL
3-
mercaptohexyl butyrate
FL
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 butanethioic acid, 3-methyl-, S-(3-methyl-2-buten-1-yl) ester
3-methyl but-2-enyl 3-methyl butane thioate
3-methyl-2-butenyl 3-methylbutanethioate
S-3-methylbut-2-enyl 3-methylbutanethioate
S-(3-methylbut-2-enyl) 3-methylbutanethioate
S-prenyl thioisopentanoate
 

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