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hexyl 3-mercaptobutanoate
hexyl 3-sulfanylbutanoate

Sponsors

Name:hexyl 3-sulfanylbutanoate
CAS Number: 796857-79-9Picture of molecule3D/inchi
FDA UNII:8YR6WE522M
XlogP3-AA:3.10 (est)
Molecular Weight:204.33280000
Formula:C10 H20 O2 S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Specifications (Flavour Industry, 2005h). Racemate (EFFA, 2010a).
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:1704 hexyl 3-mercaptobutanoate
FLAVIS Number:12.292 (Old)
DG SANTE Food Flavourings:12.292 hexyl 3-mercaptobutanoate
FEMA Number:4136 hexyl 3-mercaptobutanoate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: HEXYL 3-MERCAPTOBUTANOATE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 98.00 to 100.00
Additional Assay Information:racemate
Food Chemicals Codex Listed: No
Specific Gravity:0.94900 to 0.95500 @ 25.00 °C.
Pounds per Gallon - (est).: 7.897 to 7.947
Refractive Index:1.45900 to 1.46500 @ 20.00 °C.
Boiling Point: 268.00 °C. @ 760.00 mm Hg
Boiling Point: 82.00 °C. @ 2.00 mm Hg
Vapor Pressure:0.008000 mm/Hg @ 25.00 °C. (est)
Flash Point: 272.00 °F. TCC ( 133.33 °C. )
logP (o/w): 3.874 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 29.87 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
fruity spicy herbal
Odor Description:at 0.10 % in propylene glycol. fruity spicy herbal
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Aston Chemical
For experimental / research use only.
Hexyl 3-mercaptobutanoate
Parchem
hexyl 3-mercaptobutanoate
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 hexyl 3-mercaptobutanoate 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): 0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 320 (μg/person/day)
NOEL (No Observed Effect Level): 0.7 (mg/kg bw per 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: 22
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 2.000008.00000
beverages(alcoholic): 4.0000010.00000
breakfast cereal: 5.0000010.00000
cheese: --
chewing gum: 10.0000020.00000
condiments / relishes: --
confectionery froastings: 5.0000010.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 5.0000010.00000
fruit ices: 2.000008.00000
gelatins / puddings: 2.000008.00000
granulated sugar: --
gravies: --
hard candy: 20.0000050.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: 5.0000010.00000
meat products: --
milk products: 2.000005.00000
nut products: --
other grains: --
poultry: --
processed fruits: 2.0000010.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 5.0000010.00000
soups: --
sugar substitutes: --
sweet sauces: 5.0000010.00000
 
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): --
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): --
Meat and meat products, including poultry and game (08.0): 1.000005.00000
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): 1.000005.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.500005.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): --
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 :9964407
National Institute of Allergy and Infectious Diseases:Data
hexyl 3-sulfanylbutanoate
Chemidplus:0796857799
 
References:
 hexyl 3-sulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):9964407
Pubchem (sid):46060980
 
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):HMDB32327
FooDB:FDB009579
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
arnica montana flower extract
FL/FR
anise
anise
sweet
fennel seed oil
FL/FR
anisic
amyl furoate
FL/FR
ethyl para-anisate
FL/FR
balsamic
butyl cinnamate
FL/FR
ethyl cinnamate
FL/FR
tolu balsam oil
FL/FR
caramellic
diethyl malate
FL/FR
5-
ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one
FL/FR
cheesy
2-
heptanone
FL/FR
earthy
3-
octen-2-one
FL/FR
pinus sylvestris leaf absolute
FL/FR
ethereal
ethyl 4-pentenoate
FL/FR
fatty
perillaldehyde propylene glycol acetal
FL/FR
floral
alpha-
amyl cinnamaldehyde
FL/FR
benzyl acetone
FL/FR
benzyl formate
FL/FR
cassie absolute replacer
FL/FR
dimethyl benzyl carbinyl butyrate
FL/FR
geranyl tiglate
FL/FR
2-
hexylidene cyclopentanone
FL/FR
jasmin absolute egypt (from concrete)
FL/FR
(Z)-
jasmone
FL/FR
methyl benzyl acetate (mixed ortho-,meta-,para-)
FL/FR
nonan-3-yl acetate
FL/FR
3-
nonanone
FL/FR
rhodinyl isobutyrate
FL/FR
(Z)-
rose oxide
FL/FR
terpinyl isobutyrate
FL/FR
ylang ylang flower oil III
FL/FR
fruity
para-
anisyl methyl ketone
FL/FR
para-
anisyl propionate
FL/FR
para-
menth-1-ene-9-ol
FL/FR
2-
methyl butyl isovalerate
FL/FR
strawberry furanone butyrate
FL/FR
green
iso
butyl heptanoate
FL/FR
butyl heptanoate
FL/FR
iso
butyl methyl ketone
FL/FR
sec-
butyl-3-methyl but-2-ene thioate
FL/FR
hexyl tiglate
FL/FR
octanal diethyl acetal
FL/FR
herbal
iso
amyl heptanoate
FL/FR
buchu mercaptan acetate
FL/FR
butyl levulinate
FL/FR
carum carvi fruit oil
FL/FR
carvacryl methyl ether
FL/FR
celery ketone
FL/FR
cuminyl acetate
FL/FR
dehydroxylinalool oxide
FL/FR
dimethyl benzyl carbinyl crotonate
FL/FR
lavender absolute bulgaria
FL/FR
lavender absolute france
FL/FR
linalyl octanoate
FL/FR
1-para-
menthen-9-yl acetate
FL/FR
methyl hexyl ether
FL/FR
T-
muurolol
FL/FR
(1S,5R)-
myrtenyl acetate
FL/FR
myrtle oil
FL/FR
myrtle oil morocco
FL/FR
3-
nonanol
FL/FR
3-
octanon-1-ol
FL/FR
curled
parsley leaf oil
FL/FR
rue oil
FL/FR
rue oil cuba
FL/FR
tagete oil CO2 extract
FL/FR
tagete oil rwanda
FL/FR
tagete oil south africa
FL/FR
tagete oil turkey
FL/FR
tagete oil zambia
FL/FR
viridiflorol
FL/FR
honey
methyl phenyl acetate
FL/FR
minty
betula lenta bark oil america
FL/FR
orris
orris capronate
FL/FR
spicy
alpha-
amyl cinnamyl alcohol
FL/FR
carrot weed oil
FL/FR
carvacryl ethyl ether
FL/FR
cinnamyl propionate
FL/FR
(-)-
cubenol
FL/FR
cuminyl alcohol
FL/FR
black
currant bud absolute
FL/FR
eugenyl isovalerate
FL/FR
ginger root absolute
FL/FR
origanum majorana oil
FL/FR
origanum majorana oil CO2 extract
FL/FR
white
pepper oil
FL/FR
black
pepper oil CO2 extract
FL/FR
black
pepper oleoresin
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
saffron oil CO2 extract
FL/FR
woody
beta-
caryophyllene alcohol acetate
FL/FR
cistus twig/leaf oil
FL/FR
kaempferia galanga rhizome oil
FL/FR
sandalwood oil
FL/FR
spicy pentanone
FL/FR
(±)-
tetrahydronootkatone
FL/FR
For Flavor
No flavor group found for these
amyl furoate
FL/FR
para-
anisyl propionate
FL/FR
arnica montana flower extract
FL/FR
benzyl methyl tiglate
FL
butyl cinnamate
FL/FR
iso
butyl heptanoate
FL/FR
sec-
butyl-3-methyl but-2-ene thioate
FL/FR
carvacryl ethyl ether
FL/FR
carvacryl methyl ether
FL/FR
beta-
caryophyllene alcohol acetate
FL/FR
cassie absolute replacer
FL/FR
cistus twig/leaf oil
FL/FR
cuminyl acetate
FL/FR
diethyl malate
FL/FR
(±)-(cis+trans)-1,2-
dihydroperillaldehyde
FL
dimethyl benzyl carbinyl crotonate
FL/FR
ethyl 4-pentenoate
FL/FR
5-
ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one
FL/FR
eugenyl isovalerate
FL/FR
fleabane oil (erigeron canadensis)
FL
2-
heptyl cyclopropane carboxylic acid
FL
2-
hexylidene cyclopentanone
FL/FR
methyl benzyl acetate (mixed ortho-,meta-,para-)
FL/FR
T-
muurolol
FL/FR
myrtle oil morocco
FL/FR
nonan-3-yl acetate
FL/FR
3-
nonanol
FL/FR
3-
octanon-1-ol
FL/FR
perillaldehyde propylene glycol acetal
FL/FR
pinus sylvestris leaf absolute
FL/FR
terpinyl isobutyrate
FL/FR
(±)-
tetrahydronootkatone
FL/FR
viridiflorol
FL/FR
acidic
acidic
(E)-2-
hexenoic acid
FL
anise
ethyl para-anisate
FL/FR
sweet
fennel seed oil
FL/FR
balsamic
ethyl cinnamate
FL/FR
tolu balsam oil
FL/FR
buttery
bovolide
FL
camphoreous
kaempferia galanga rhizome oil
FL/FR
caramellic
5-
ethyl-3,4,5,6-tetramethyl cyclohexen-2-one
FL
cheesy
2-
heptanone
FL/FR
creamy
2,4-
heptadienal
FL
3-
octen-2-one
FL/FR
ethereal
methyl hexyl ether
FL/FR
fatty
2,4-
undecadienal
FL
floral
cinnamyl propionate
FL/FR
dimethyl benzyl carbinyl butyrate
FL/FR
geranyl tiglate
FL/FR
jasmin absolute egypt (from concrete)
FL/FR
methyl phenyl acetate
FL/FR
rhodinyl isobutyrate
FL/FR
ylang ylang flower oil III
FL/FR
fruity
benzyl acetone
FL/FR
benzyl formate
FL/FR
buchu mercaptan acetate
FL/FR
butyl heptanoate
FL/FR
linalyl octanoate
FL/FR
1-para-
menthen-9-yl acetate
FL/FR
2-
methyl butyl isovalerate
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
spicy pentanone
FL/FR
strawberry furanone butyrate
FL/FR
tagete oil CO2 extract
FL/FR
tagete oil rwanda
FL/FR
tagete oil south africa
FL/FR
tagete oil turkey
FL/FR
tagete oil zambia
FL/FR
green
iso
butyl methyl ketone
FL/FR
carrot weed oil
FL/FR
celery ketone
FL/FR
hexyl tiglate
FL/FR
3-
nonanone
FL/FR
octanal diethyl acetal
FL/FR
(Z)-
rose oxide
FL/FR
herbal
iso
amyl heptanoate
FL/FR
butyl levulinate
FL/FR
carum carvi fruit oil
FL/FR
lavender absolute bulgaria
FL/FR
lavender absolute france
FL/FR
para-
menth-1-ene-9-ol
FL/FR
origanum majorana oil
FL/FR
origanum majorana oil CO2 extract
FL/FR
curled
parsley leaf oil
FL/FR
rue oil
FL/FR
rue oil cuba
FL/FR
minty
betula lenta bark oil america
FL/FR
orris
orris capronate
FL/FR
spicy
alpha-
amyl cinnamyl alcohol
FL/FR
para-
anisyl methyl ketone
FL/FR
sweet
bay oleoresin
FL
(-)-
cubenol
FL/FR
cuminyl alcohol
FL/FR
black
currant bud absolute
FL/FR
ginger root absolute
FL/FR
myrtle oil
FL/FR
white
pepper oil
FL/FR
black
pepper oil CO2 extract
FL/FR
black
pepper oleoresin
FL/FR
saffron oil CO2 extract
FL/FR
tropical
alpha-
amyl cinnamaldehyde
FL/FR
woody
dehydroxylinalool oxide
FL/FR
(Z)-
jasmone
FL/FR
(1S,5R)-
myrtenyl acetate
FL/FR
sandalwood oil
FL/FR
 
Potential Uses:
 fruity
FL/FRmarigold
FRmyrtle oil replacer
FL/FRrue
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
 butanoic acid, 3-mercapto-, hexyl ester
 hexyl 3-mercaptobutyrate
 hexyl 3-sulfanylbutanoate
3-mercaptobutanoic acid hexyl ester
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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