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allyl thiohexanoate
S-prop-2-en-1-yl butanethioate

Sponsors

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
 
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
JECFA Food Flavoring:1681 allyl thiohexanoate
FLAVIS Number:12.275 (Old)
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: ALLYL THIOHEXANOATE
 
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 mm/Hg @ 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
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.01 % solution or less
fruity sulfurous tropical
Odor Description:at 0.01 % in propylene glycol. fruity sulfurous tropical
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
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 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
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
 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): 0.500002.00000
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
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): --
 
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

EPI System: View
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
 
References:
 S-prop-2-en-1-yl butanethioate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):56844159
Pubchem (sid):135323311
 
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):HMDB39467
FooDB:FDB019071
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
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
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
iso
butyl isobutyrate
FL/FR
butyl isobutyrate
FL/FR
neo
caspirene
FL/FR
heptyl butyrate
FL/FR
green
ethyl (E,Z)-2,4-decadienoate
FL/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
sulfurous
blackberry thiophenone
FL/FR
buchu mercaptan
FL/FR
ethyl 2-mercaptopropionate
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
neo
caspirene
FL/FR
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
ethyl 2-(methyl dithio) propionate
FL
ethyl 2-(methyl thio) acetate
FL
ethyl 2-methyl-2-(methyl thio) propionate
FL
ethyl mercaptan
FL
methyl 2-(methyl thio) acetate
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
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
iso
butyl isobutyrate
FL/FR
butyl isobutyrate
FL/FR
black
currant bud concrete
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
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
onion
ethyl 2-mercaptopropionate
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:
 fruit tropical fruit
FLgarlic
FLonion
 
Occurrence (nature, food, other):note
 garlic fried garlic
Search Trop Picture
 
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
 

Articles:

 None found yet.
 
Notes:
Aroma constit. of fried garlic
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