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S-prenyl thioisobutyrate
S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate

Supplier Sponsors

Name:S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate
CAS Number: 53626-94-1Picture of molecule3D/inchi
FDA UNII: 7HQZ604M8H
Nikkaji Web:J390.559D
XlogP3-AA:3.20 (est)
Molecular Weight:172.29072000
Formula:C9 H16 O S
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
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NCBI:Search
DG SANTE Food Flavourings:12.196 S-prenyl thioisobutyrate
FEMA Number:4760 S-prenyl thioisobutyrate
FDA:No longer provide for the use of these seven synthetic flavoring substances
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.10900 to 1.11500 @ 25.00 °C.
Pounds per Gallon - (est).: 9.228 to 9.278
Refractive Index:1.48300 to 1.48900 @ 20.00 °C.
Boiling Point: 212.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure:0.200000 mmHg @ 25.00 °C. (est)
Flash Point: 160.00 °F. TCC ( 71.30 °C. ) (est)
logP (o/w): 3.510 (est)
Soluble in:
 alcohol
 water, 185.8 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
sulfurous fruity tropical durian passion 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:
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 thioisobutyrate 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): 160 (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
Click here to view publication 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
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.200001.00000
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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :71438214
National Institute of Allergy and Infectious Diseases:Data
S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate
Chemidplus:0053626941
 
References:
 S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):71438214
Pubchem (sid):223369342
 
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
HMDB (The Human Metabolome Database):HMDB31699
FooDB:FDB008362
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
balsamic
ethyl alpha-acetyl cinnamate
FL/FR
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
para-
anisyl butyrate
FL/FR
black
currant bud concrete
FL/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
ethyl (Z)-4-heptenoate
FL/FR
heptyl butyrate
FL/FR
neocaspirene
FL/FR
strawberry furanone butyrate
FL/FR
green
ethyl (E,Z)-2,4-decadienoate
FL/FR
heptanal dimethyl acetal
FL/FR
(Z)-3-
hexen-1-yl (E)-2-hexenoate
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
sulfurous
blackberry thiophenone
FL/FR
buchu mercaptan
FL/FR
lychee mercaptan acetate
FL/FR
passiflora acetate
FL/FR
3-
thiohexanol
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
4-
tropical oxathiane
FL/FR
tropical
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
tropical 3-thiobutyrate
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
iso
amyl 3-methyl thiopropionate
FL
blackberry thiophenone
FL/FR
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
ethyl 2-(methyl thio) acetate
FL
ethyl 2-methyl-2-(methyl thio) propionate
FL
ethyl 3-octenoate
FL
ethyl alpha-acetyl cinnamate
FL/FR
methyl 2-(methyl thio) acetate
FL
(E)-6-
methyl-3-hepten-2-one
FL/FR
neocaspirene
FL/FR
3-
nonen-4-olide
FL/FR
S-
prenyl thioisovalerate
FL
sorbyl propionate
FL
styralyl isobutyrate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
viridiflorol
FL/FR
allyl thiohexanoate
FL
3-
mercapto-3-methyl-1-butyl acetate
FL
anisic
anisic
para-
anisyl butyrate
FL/FR
balsamic
iso
propyl cinnamate
FL/FR
caramellic
strawberry furanone acetate
FL/FR
cheesy
methyl ketones
FL
citrus
3-
mercaptoheptyl acetate
FL
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 (Z)-4-heptenoate
FL/FR
(Z)-3-
hexen-1-yl (E)-2-hexenoate
FL/FR
hexyl 2-methyl-3-pentenoate
FL/FR
hexyl hexanoate
FL/FR
3-
mercaptohexyl hexanoate
FL
methionyl butyrate
FL
passion fruit distillates
FL
iso
propyl formate
FL/FR
rose butanoate
FL/FR
strawberry furanone butyrate
FL/FR
4-
tropical oxathiane
FL/FR
iso
valeraldehyde propylene glycol acetal
FL/FR
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
sulfurous
buchu mercaptan
FL/FR
S-
ethyl thioacetate
FL
methyl 2-(methyl thio) butyrate
FL
methyl thiomethyl butyrate
FL
3-
thiohexanol
FL/FR
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:
None Found
 
Occurrence (nature, food, other):note
 buchu
Search Trop Picture
 
Synonyms:
S-3-methyl but-2-enyl 2-methyl propane thioate
S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate
S-3-methylbut-2-enyl 2-methylpropanethioate
 prenyl thioisobutyrate
 propanethioic acid, 2-methyl-, S-(3-methyl-2-buten-1-yl) ester
 
 
Notes:
Constit. of buchu (Agathosma) spp.
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