allyl thiohexanoate
S-prop-2-en-1-yl butanethioate
 
Notes:
Aroma constit. of fried garlic
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CAS Number: 156420-69-8Picture of molecule3D/inchi
FDA UNII: 8KK7J07P1Z
XlogP3-AA: 3.60 (est)
Molecular Weight: 172.29072000
Formula: C9 H16 O S
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: (Flavour Industry, 2006).
Category: flavoring agents
 
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JECFA Food Flavoring: 1681  allyl thiohexanoate
DG SANTE Food Flavourings: 12.275  allyl thiohexanoate
FEMA Number: 4076 allyl thiohexanoate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):156420-69-8 ; ALLYL THIOHEXANOATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.93000 to 0.93400 @  25.00 °C.
Pounds per Gallon - (est).: 7.739 to  7.772
Refractive Index: 1.47300 to 1.47900 @  20.00 °C.
Boiling Point: 195.00 to  196.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.145000 mmHg @ 25.00 °C. (est)
Flash Point: 165.00 °F. TCC ( 73.80 °C. ) (est)
logP (o/w): 3.678 (est)
Soluble in:
 alcohol
 triacetin
 water, 1422 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items: note
allyl hexanoate
amyl hexanoate
isoamyl hexanoate
para-anisyl hexanoate
benzyl hexanoate
butyl hexanoate
isobutyl hexanoate
sec-butyl hexanoate
cinnamyl hexanoate
citronellyl hexanoate
meta-cresyl hexanoate
para-cresyl hexanoate
cyclohexyl hexanoate
decyl hexanoate
dimethyl benzyl carbinyl hexanoate
ethyl 2-acetyl hexanoate
ethyl hexanoate
furfuryl hexanoate
geranyl hexanoate
heptyl hexanoate
sec-heptyl hexanoate
(E)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
hexyl hexanoate
linalyl hexanoate
menthyl hexanoate
3-mercaptohexyl hexanoate
2-methyl butyl hexanoate
methyl hexanoate
methyl thiohexanoate
neryl hexanoate
octyl hexanoate
(Z)-2-penten-1-yl hexanoate
phenethyl hexanoate
3-phenyl propyl hexanoate
prenyl hexanoate
propyl hexanoate
isopropyl hexanoate
sulfuryl hexanoate
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Organoleptic Properties:
 
Odor Type: sulfurous
 
 fruity  sulfurous  tropical  
Odor Description:
at 0.01 % in propylene glycol. 
fruity sulfurous tropical
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Axsyn
For experimental / research use only.
Hexanethioic acid,S-2-propen-1-yl ester
Parchem
allyl thiohexanoate
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: flavoring agents
IFRA Purity Specification: < 0.1% free allyl alcohol
Recommendation for allyl thiohexanoate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 430 (μg/person/day)
NOEL (No Observed Effect Level): 6.5 (mg/kg bw per 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: 22
Click here to view publication 22
 average usual ppmaverage maximum ppm
baked goods: 2.5000012.50000
beverages(nonalcoholic): 0.050000.50000
beverages(alcoholic): 0.250001.30000
breakfast cereal: --
cheese: 0.400002.00000
chewing gum: 2.0000010.00000
condiments / relishes: 0.500003.00000
confectionery froastings: --
egg products: 0.250001.30000
fats / oils: 0.400002.00000
fish products: 0.300001.50000
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.200001.00000
hard candy: --
imitation dairy: 0.400002.00000
instant coffee / tea: --
jams / jellies: --
meat products: 0.300001.50000
milk products: 0.200001.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 0.200001.00000
reconstituted vegetables: --
seasonings / flavors: 0.500005.00000
snack foods: 0.500002.50000
soft candy: --
soups: 0.100001.00000
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): 0.400002.00000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 0.2000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.2000010.00000
Confectionery (05.0): 2.0000010.00000
Chewing gum (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 2.5000012.50000
Meat and meat products, including poultry and game (08.0): 0.300001.50000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.300001.50000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.500005.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.050000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.250001.30000
Ready-to-eat savouries (15.0): 0.500002.50000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
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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):
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
Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): 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.08Rev3 (2011)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the 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.08Rev5 (2012)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
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 : 56844159
National Institute of Allergy and Infectious Diseases: Data
 S-prop-2-en-1-yl butanethioate
Chemidplus: 0156420698
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References:
 S-prop-2-en-1-yl butanethioate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 56844159
Pubchem (sid): 135323311
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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): HMDB39467
FooDB: FDB019071
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
balsamic
balsamic
isopropyl cinnamateFL/FR
caramellic
 strawberry furanone acetateFL/FR
ethereal
isopropyl formateFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
floral
para-anisyl butyrateFL/FR
black currant bud concreteFL/FR
alpha-iononeFL/FR
 phenethyl acetateFL/FR
 rhodinyl butyrateFL/FR
 rhodinyl isobutyrateFL/FR
 rose butanoateFL/FR
 styralyl isobutyrateFL/FR
fruity
 allyl cyclohexyl propionateFL/FR
isobutyl isobutyrateFL/FR
 butyl isobutyrateFL/FR
 heptyl butyrateFL/FR
 neocaspireneFL/FR
green
 ethyl (E,Z)-2,4-decadienoateFL/FR
 heptanal dimethyl acetalFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
 hexyl hexanoateFL/FR
1-penten-3-olFL/FR
 phenoxyethyl isobutyrateFL/FR
herbal
 barosma betulina leaf oilFL/FR
(E)-6-methyl-3-hepten-2-oneFL/FR
 viridiflorolFL/FR
sulfurous
 blackberry thiophenoneFL/FR
 buchu mercaptanFL/FR
 ethyl 2-mercaptopropionateFL/FR
 lychee mercaptan acetateFL/FR
 passiflora acetateFL/FR
3-thiohexanolFL/FR
S-tropical 2-thiobutyrateFL/FR
4-tropical oxathianeFL/FR
tropical
cis-galbanum oxathianeFL/FR
 hexyl 2-methyl-3-pentenoateFL/FR
3-nonen-4-olideFL/FR
 passiflora edulis fruit extractFL/FR
 passiflora edulis fruit waterFL/FR
 tropical 3-thiobutyrateFL/FR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
isoamyl 3-methyl thiopropionateFL
 blackberry thiophenoneFL/FR
S-(2,5-dimethyl-3-furyl) ethane thioateFL
 ethyl 2-(methyl dithio) propionateFL
 ethyl 2-(methyl thio) acetateFL
 ethyl 2-methyl-2-(methyl thio) propionateFL
 ethyl mercaptanFL
 methyl 2-(methyl thio) acetateFL
(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
S-tropical 2-thiobutyrateFL/FR
 viridiflorolFL/FR
3-mercapto-3-methyl-1-butyl acetateFL
anisic
para-anisyl butyrateFL/FR
balsamic
isopropyl cinnamateFL/FR
caramellic
 strawberry furanone acetateFL/FR
cheesy
 methyl ketonesFL
citrus
3-mercaptoheptyl acetateFL
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
 hexyl 2-methyl-3-pentenoateFL/FR
 hexyl hexanoateFL/FR
3-mercaptohexyl hexanoateFL
 methionyl butyrateFL
 passion fruit distillatesFL
isopropyl formateFL/FR
 rose butanoateFL/FR
4-tropical oxathianeFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
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
onion
 ethyl 2-mercaptopropionateFL/FR
sulfurous
 buchu mercaptanFL/FR
S-ethyl thioacetateFL
 methyl 2-(methyl thio) butyrateFL
 methyl thiomethyl butyrateFL
3-thiohexanolFL/FR
 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:
 fruit tropical fruitFL
 garlicFL
 onionFL
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Occurrence (nature, food, other): note
 garlic fried garlic
Search Trop  Picture
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Synonyms:
 allyl butane thioate
S-allyl hexanethioate
2-(allyl sulfanyl)-1-heptene hydrate
 hexane thioic acid S-2-propenyl ester
 hexanethioic acid, S-2-propen-1-yl ester
S-prop-2-en-1-yl butanethioate
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