hexyl 3-mercaptobutanoate
hexyl 3-sulfanylbutanoate
 
Notes:
Used as a food additive [EAFUS]
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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:
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Perfumer and Flavorist: Search
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Pubchem Patents: Search
JECFA Food Flavoring: 1704  hexyl 3-mercaptobutanoate
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 (SATF):796857-79-9 ; HEXYL 3-MERCAPTOBUTANOATE
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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 mmHg @ 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
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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).
 
 
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Cosmetic Information:
None found
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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 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
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
Click here to view publication 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): --
Chewing gum (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): --
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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
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
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References:
 hexyl 3-sulfanylbutanoate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 9964407
Pubchem (sid): 46060980
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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): HMDB32327
FooDB: FDB009579
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
 arnica montana flower extractFL/FR
anise
sweet fennel seed oilFL/FR
anisic
 amyl furoateFL/FR
 ethyl para-anisateFL/FR
balsamic
 butyl cinnamateFL/FR
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
caramellic
 diethyl malateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
 helichrysum italicum flower absoluteFL/FR
cheesy
2-heptanoneFL/FR
earthy
3-octen-2-oneFL/FR
 pinus sylvestris leaf absoluteFL/FR
ethereal
 ethyl 4-pentenoateFL/FR
fatty
 perillaldehyde propylene glycol acetalFL/FR
floral
alpha-amyl cinnamaldehydeFL/FR
 benzyl acetoneFL/FR
 benzyl formateFL/FR
 cassie absolute replacerFL/FR
 coriander seed oilFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 geranium oil africaFL/FR
 geranyl tiglateFL/FR
2-hexylidene cyclopentanoneFL/FR
 jasmin absolute egypt (from concrete)FL/FR
(Z)-jasmoneFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
 nonan-3-yl acetateFL/FR
3-nonanoneFL/FR
 rhodinyl isobutyrateFL/FR
(Z)-rose oxideFL/FR
 terpinyl isobutyrateFL/FR
 ylang ylang flower oil IIIFL/FR
fruity
para-anisyl methyl ketoneFL/FR
para-anisyl propionateFL/FR
para-menth-1-ene-9-olFL/FR
2-methyl butyl isovalerateFL/FR
 strawberry furanone butyrateFL/FR
green
holy basil leaf oilFL/FR
isobutyl heptanoateFL/FR
 butyl heptanoateFL/FR
isobutyl methyl ketoneFL/FR
sec-butyl-3-methyl but-2-ene thioateFL/FR
black currant bud absolute replacerFL/FR
 hexyl tiglateFL/FR
 octanal diethyl acetalFL/FR
herbal
isoamyl heptanoateFL/FR
 buchu mercaptan acetateFL/FR
 butyl levulinateFL/FR
wild carrot seed oil CO2 extractFL/FR
 carum carvi fruit oilFL/FR
 carvacryl methyl etherFL/FR
 celery ketoneFL/FR
 cuminyl acetateFL/FR
 dehydroxylinalool oxideFL/FR
 dimethyl benzyl carbinyl crotonateFL/FR
 lavender absolute bulgariaFL/FR
 lavender absolute franceFL/FR
 linalyl octanoateFL/FR
1-para-menthen-9-yl acetateFL/FR
 methyl hexyl etherFL/FR
T-muurololFL/FR
(1S,5R)-myrtenyl acetateFL/FR
 myrtle oilFL/FR
 myrtle oil moroccoFL/FR
3-nonanolFL/FR
3-octanon-1-olFL/FR
 origanum oilFL/FR
curled parsley leaf oilFL/FR
 rue oilFL/FR
 rue oil cubaFL/FR
 tagete oil CO2 extractFL/FR
 tagete oil rwandaFL/FR
 tagete oil south africaFL/FR
 tagete oil turkeyFL/FR
 tagete oil zambiaFL/FR
 viridiflorolFL/FR
honey
 methyl phenyl acetateFL/FR
minty
 betula lenta bark oil americaFL/FR
 peppermint oil special fractionsFL/FR
orris
 orris capronateFL/FR
spicy
alpha-amyl cinnamyl alcoholFL/FR
 carrot weed oilFL/FR
 carvacryl ethyl etherFL/FR
 cinnamyl propionateFL/FR
(-)-cubenolFL/FR
 cuminyl alcoholFL/FR
black currant bud absoluteFL/FR
 eugenyl isovalerateFL/FR
 ginger root absoluteFL/FR
 origanum majorana oilFL/FR
 origanum majorana oil CO2 extractFL/FR
white pepper oilFL/FR
black pepper oil CO2 extractFL/FR
black pepper oleoresinFL/FR
(E)-propyl 2-furan acrylateFL/FR
 saffron oil CO2 extractFL/FR
woody
beta-caryophyllene alcohol acetateFL/FR
 cistus twig/leaf oilFL/FR
 kaempferia galanga rhizome oilFL/FR
 sandalwood oilFL/FR
 spicy pentanoneFL/FR
(±)-tetrahydronootkatoneFL/FR
 
For Flavor
 
No flavor group found for these
 amyl furoateFL/FR
para-anisyl propionateFL/FR
 arnica montana flower extractFL/FR
holy basil leaf oilFL/FR
 benzyl crotonateFL
 benzyl methyl tiglateFL
 butyl cinnamateFL/FR
isobutyl heptanoateFL/FR
sec-butyl-3-methyl but-2-ene thioateFL/FR
 carvacryl ethyl etherFL/FR
 carvacryl methyl etherFL/FR
beta-caryophyllene alcohol acetateFL/FR
 cassie absolute replacerFL/FR
 cuminyl acetateFL/FR
 diethyl malateFL/FR
(±)-(cis+trans)-1,2-dihydroperillaldehydeFL
 dimethyl benzyl carbinyl crotonateFL/FR
 ethyl 4-pentenoateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
 eugenyl isovalerateFL/FR
 fleabane oil (erigeron canadensis)FL
2-heptyl cyclopropane carboxylic acidFL
2-hexylidene cyclopentanoneFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
T-muurololFL/FR
 myrtle oil moroccoFL/FR
 nonan-3-yl acetateFL/FR
3-nonanolFL/FR
3-octanon-1-olFL/FR
 perillaldehyde propylene glycol acetalFL/FR
 pinus sylvestris leaf absoluteFL/FR
 terpinyl isobutyrateFL/FR
(±)-tetrahydronootkatoneFL/FR
 viridiflorolFL/FR
acidic
(E)-2-hexenoic acidFL
anise
 ethyl para-anisateFL/FR
sweet fennel seed oilFL/FR
balsamic
 ethyl cinnamateFL/FR
 tolu balsam oilFL/FR
buttery
 bovolideFL
camphoreous
 kaempferia galanga rhizome oilFL/FR
caramellic
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
cheesy
2-heptanoneFL/FR
creamy
2,4-heptadienalFL
3-octen-2-oneFL/FR
ethereal
 methyl hexyl etherFL/FR
fatty
2,4-undecadienalFL
floral
 cinnamyl propionateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 geranium oil africaFL/FR
 geranyl tiglateFL/FR
 jasmin absolute egypt (from concrete)FL/FR
 methyl phenyl acetateFL/FR
 rhodinyl isobutyrateFL/FR
 ylang ylang flower oil IIIFL/FR
fruity
 benzyl acetoneFL/FR
 benzyl formateFL/FR
 buchu mercaptan acetateFL/FR
 butyl heptanoateFL/FR
black currant bud absolute replacerFL/FR
 linalyl octanoateFL/FR
1-para-menthen-9-yl acetateFL/FR
2-methyl butyl isovalerateFL/FR
(E)-propyl 2-furan acrylateFL/FR
 spicy pentanoneFL/FR
 strawberry furanone butyrateFL/FR
 tagete oil CO2 extractFL/FR
 tagete oil rwandaFL/FR
 tagete oil south africaFL/FR
 tagete oil turkeyFL/FR
 tagete oil zambiaFL/FR
green
isobutyl methyl ketoneFL/FR
 carrot weed oilFL/FR
 celery distillatesFL
 celery ketoneFL/FR
 helichrysum italicum flower absoluteFL/FR
 hexyl tiglateFL/FR
3-nonanoneFL/FR
 octanal diethyl acetalFL/FR
(Z)-rose oxideFL/FR
herbal
isoamyl heptanoateFL/FR
 butyl levulinateFL/FR
wild carrot seed oil CO2 extractFL/FR
 carum carvi fruit oilFL/FR
 coriander seed oilFL/FR
 lavender absolute bulgariaFL/FR
 lavender absolute franceFL/FR
para-menth-1-ene-9-olFL/FR
 oregano oleoresinFL
 origanum majorana oilFL/FR
 origanum majorana oil CO2 extractFL/FR
 origanum oilFL/FR
curled parsley leaf oilFL/FR
curled parsley oleoresinFL
 rue oilFL/FR
 rue oil cubaFL/FR
minty
 betula lenta bark oil americaFL/FR
 peppermint oil special fractionsFL/FR
orris
 orris capronateFL/FR
spicy
alpha-amyl cinnamyl alcoholFL/FR
para-anisyl methyl ketoneFL/FR
sweet bay oleoresinFL
(-)-cubenolFL/FR
 cuminyl alcoholFL/FR
black currant bud absoluteFL/FR
 ginger root absoluteFL/FR
 myrtle oilFL/FR
white pepper oilFL/FR
black pepper oil CO2 extractFL/FR
black pepper oleoresinFL/FR
 saffron oil CO2 extractFL/FR
tropical
alpha-amyl cinnamaldehydeFL/FR
woody
 cistus twig/leaf oilFL/FR
 dehydroxylinalool oxideFL/FR
(Z)-jasmoneFL/FR
(1S,5R)-myrtenyl acetateFL/FR
 sandalwood oilFL/FR
 
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Potential Uses:
 fruity 
 marigoldFL/FR
 myrtle oil replacerFR
 rueFL/FR
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Occurrence (nature, food, other): note
 found in nature
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Synonyms:
 butanoic acid, 3-mercapto-, hexyl ester
 hexyl 3-mercaptobutyrate
 hexyl 3-sulfanylbutanoate
3-mercaptobutanoic acid hexyl ester
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