EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

3-mercaptohexyl butyrate
3-sulfanylhexyl butanoate

Sponsors

Name:3-sulfanylhexyl butanoate
CAS Number: 136954-21-7Picture of molecule3D/inchi
FDA UNII:RGA574NASM
Nikkaji Web:J676.706K
MDL:MFCD08457873
XlogP3-AA:2.90 (est)
Molecular Weight:204.33280000
Formula:C10 H20 O2 S
NMR Predictor:Predict (works with chrome or firefox)
Also(can) Contains:3-thiohexanol 5.00% to 6.00%
EFSA/JECFA Comments:
At least 90%; secondary component 5-6% 3-mercaptohexanol. (JECFA)
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:555 3-mercaptohexyl butyrate
FLAVIS Number:12.235 (Old)
DG SANTE Food Flavourings:12.235 3-mercaptohexyl butyrate
FEMA Number:3852 3-mercaptohexyl butyrate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 3-MERCAPTOHEXYL BUTYRATE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.96000 to 0.96500 @ 25.00 °C.
Pounds per Gallon - (est).: 7.988 to 8.030
Refractive Index:1.45900 to 1.46900 @ 20.00 °C.
Boiling Point: 196.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.006000 mm/Hg @ 25.00 °C. (est)
Flash Point:> 210.00 °F. TCC ( > 98.89 °C. )
logP (o/w): 3.602 (est)
Soluble in:
 alcohol
 heptane
 water, 29.87 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous passion fruit fruity tropical fruit overripe fruit
Odor Description:at 0.10 % in dipropylene glycol. sulfurous passion fruit fruity tropical overripe fruit
Flavor Type: tropical
tropical fruity roasted savory
Taste Description: tropical fruity roasted savory
Odor and/or flavor descriptions from others (if found).
Treatt
3-Mercaptohexyl butyrate Halal, Kosher
Odor Description:sulphurous, tropical fruit, passionfruit
Taste Description:tropical
Use: tropical fruits at 0.5-1ppm; and for roasted savory notes in chicken, pork.
Alfrebro
3-Mercaptohexyl Butyrate 0.1% in ETOH, Natural
Odor Description:Sulfurous Passion Fruit Over Ripe fruit
 
Cosmetic Information:
None found
 
Suppliers:
Alfrebro
3-Mercaptohexyl Butyrate 0.1% in ETOH, Natural
Odor: Sulfurous Passion Fruit Over Ripe fruit
Axxence Aromatic
3-MERCAPTOHEXYL BUTYRATE Natural
Kosher
Sustainability
BOC Sciences
For experimental / research use only.
3-Mercaptohexyl Butyrate
Endeavour Specialty Chemicals
3-Mercaptohexyl butyrate 98% F&F
Speciality Chemical Product Groups
Excellentia International
3-Mercapto Hexyl Butyrate Natural
Penta International
3-MERCAPTOHEXYL BUTYRATE NATURAL, Kosher
Penta International
3-MERCAPTOHEXYL BUTYRATE, Kosher
Robinson Brothers
3-Mercaptohexyl butyrate F&F
https://www.robinsonbrothers.uk/chemistry-competences
Sigma-Aldrich: Aldrich
For experimental / research use only.
3-Mercaptohexyl Butyrate
Taytonn
3-Mercaptohexyl Butyrate
Odor: Fruity, Sulphurous, Tropical, Vegetable
Treatt
3-Mercaptohexyl butyrate
Halal, Kosher
Odor: sulphurous, tropical fruit, passionfruit
Flavor: tropical
Use: tropical fruits at 0.5-1ppm; and for roasted savory notes in chicken, pork.
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
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 3-mercaptohexyl butyrate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/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: 18
 average usual ppmaverage maximum ppm
baked goods: 0.020000.20000
beverages(nonalcoholic): 0.005000.05000
beverages(alcoholic): 0.010000.10000
breakfast cereal: --
cheese: --
chewing gum: 0.050000.30000
condiments / relishes: --
confectionery froastings: 0.010000.10000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.010000.10000
fruit ices: 0.010000.10000
gelatins / puddings: 0.010000.10000
granulated sugar: --
gravies: --
hard candy: 0.010000.10000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: 0.010000.10000
nut products: --
other grains: --
poultry: --
processed fruits: 0.010000.10000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.010000.10000
soups: --
sugar substitutes: --
sweet sauces: --
 
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 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

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

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :537754
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-sulfanylhexyl butanoate
Chemidplus:0136954217
 
References:
Leffingwell:Chirality or Article
 3-sulfanylhexyl butanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):537754
Pubchem (sid):135215474
 
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):HMDB38948
FooDB:FDB018426
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercaptohexyl butyrate
 
Potential Blenders and core components note
For Odor
acidic
2-
ethyl butyric acid
FL/FR
balsamic
linalyl cinnamate
FL/FR
iso
propyl cinnamate
FL/FR
caramellic
maltyl isobutyrate
FL/FR
strawberry furanone acetate
FL/FR
citrus
grapefruit mercaptan
FL/FR
coconut
delta-
octalactone
FL/FR
ethereal
iso
propyl formate
FL/FR
iso
valeraldehyde propylene glycol acetal
FL/FR
fatty
allyl octanoate
FL/FR
floral
para-
anisyl butyrate
FL/FR
benzyl isobutyrate
FL/FR
citronellyl acetate
FL/FR
black
currant bud concrete
FL/FR
geranyl propionate
FL/FR
alpha-
ionone
FL/FR
beta-
ocimene
FL/FR
phenethyl acetate
FL/FR
rhodinyl butyrate
FL/FR
rhodinyl isobutyrate
FL/FR
rose butanoate
FL/FR
styralyl isobutyrate
FL/FR
styralyl propionate
FL/FR
fruity
allyl butyrate
FL/FR
allyl cyclohexyl propionate
FL/FR
allyl hexanoate
FL/FR
allyl propionate
FL/FR
amyl butyrate
FL/FR
iso
amyl isovalerate
FL/FR
iso
amyl propionate
FL/FR
benzyl butyrate
FL/FR
berry pentadienoate
FL/FR
butyl isobutyrate
FL/FR
iso
butyl isobutyrate
FL/FR
butyl valerate
FL/FR
neo
caspirene
FL/FR
cyclohexyl carboxylic acid
FL/FR
ethyl 2-octenoate
FL/FR
heptyl butyrate
FL/FR
methyl 2-methyl valerate
FL/FR
methyl nonanoate
FL/FR
iso
propyl 2-methyl butyrate
FL/FR
propyl hexanoate
FL/FR
propyl isobutyrate
FL/FR
tetrahydrofurfuryl butyrate
FL/FR
tropical ionone
FL/FR
tropical thiazole
FL/FR
tropical trithiane
FL/FR
green
ethyl (E,Z)-2,4-decadienoate
FL/FR
green note propionate
FL/FR
heptanal dimethyl acetal
FL/FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
(Z)-3-
hexen-1-yl phenyl acetate
FL/FR
hexyl 2-methyl butyrate
FL/FR
hexyl hexanoate
FL/FR
marigold pot absolute
FL/FR
1-
penten-3-ol
FL/FR
phenoxyethyl isobutyrate
FL/FR
terpinyl propionate
FL/FR
herbal
barosma betulina leaf oil
FL/FR
jambu oleoresin
FL/FR
(E)-6-
methyl-3-hepten-2-one
FL/FR
2-
pentyl acetate
FL/FR
viridiflorol
FL/FR
phenolic
2'-
hydroxyacetophenone
FL/FR
spicy
myrcene
FR
sulfurous
buchu mercaptan
FL/FR
cassis pentanone
FL/FR
grapefruit menthane
FL/FR
lychee mercaptan acetate
FL/FR
mango thiol
FL/FR
4-
methoxy-2-methyl butane thiol
FL/FR
passiflora acetate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
4-
tropical oxathiane
FL/FR
terpenic
gamma-
terpinene
FL/FR
tropical
cis-
galbanum oxathiane
FL/FR
genet absolute
FL/FR
hexyl 2-methyl-3-pentenoate
FL/FR
hotrienol
FL/FR
3-
nonen-4-olide
FL/FR
passiflora edulis fruit extract
FL/FR
passiflora edulis fruit water
FL/FR
psidium guajava fruit extract
FL/FR
tropical 3-thiobutyrate
FL/FR
2-
tropical oxathiane
FL/FR
waxy
ethyl nonanoate
FL/FR
heptyl octanoate
FL/FR
nonyl acetate
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
iso
amyl 3-methyl thiopropionate
FL
neo
caspirene
FL/FR
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
ethyl 2-(methyl thio) acetate
FL
ethyl 3-octenoate
FL
methyl 2-(methyl thio) acetate
FL
S-(
methyl thio) hexanoate
FL
(E)-6-
methyl-3-hepten-2-one
FL/FR
3-
nonen-4-olide
FL/FR
1-
phenethyl mercaptan
FL
S-
prenyl thioisobutyrate
FL
S-
prenyl thioisovalerate
FL
sorbyl propionate
FL
styralyl isobutyrate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
2-
tropical oxathiane
FL/FR
viridiflorol
FL/FR
allyl thiohexanoate
FL
acidic
acidic
2-
ethyl butyric acid
FL/FR
alliaceous
allyl propionate
FL/FR
dipropyl trisulfide
FL
3-
mercapto-2-pentanone
FL
tropical thiazole
FL/FR
anisic
para-
anisyl butyrate
FL/FR
balsamic
iso
propyl cinnamate
FL/FR
caramellic
strawberry furanone acetate
FL/FR
cheesy
methyl ketones
FL
citrus
grapefruit mercaptan
FL/FR
styralyl propionate
FL/FR
coconut
delta-
octalactone
FL/FR
cooling
jambu oleoresin
FL/FR
creamy
triacetin
FL
dairy
2-
pentyl acetate
FL/FR
ethereal
4-
hexen-3-one
FL
fatty
allyl octanoate
FL/FR
floral
citronellyl acetate
FL/FR
hotrienol
FL/FR
alpha-
ionone
FL/FR
rhodinyl butyrate
FL/FR
rhodinyl isobutyrate
FL/FR
tropical ionone
FL/FR
fruity
allyl cyclohexyl propionate
FL/FR
allyl hexanoate
FL/FR
amyl butyrate
FL/FR
iso
amyl propionate
FL/FR
benzyl butyrate
FL/FR
benzyl isobutyrate
FL/FR
berry pentadienoate
FL/FR
iso
butyl isobutyrate
FL/FR
butyl isobutyrate
FL/FR
butyl valerate
FL/FR
black
currant bud concrete
FL/FR
cyclohexyl carboxylic acid
FL/FR
ethyl 2-octenoate
FL/FR
tropical
fruit flavor
FL
2,4-
hexadien-1-ol
FL
hexyl 2-methyl-3-pentenoate
FL/FR
hexyl hexanoate
FL/FR
kiwi flavor
FL
linalyl cinnamate
FL/FR
lychee flavor
FL
2-
mercapto-4-heptanol
FL
3-
mercaptohexyl hexanoate
FL
methyl 2-methyl valerate
FL/FR
papaya guava flavor
FL
passion fruit distillates
FL
iso
propyl 2-methyl butyrate
FL/FR
iso
propyl formate
FL/FR
propyl hexanoate
FL/FR
propyl isobutyrate
FL/FR
rose butanoate
FL/FR
tetrahydrofurfuryl butyrate
FL/FR
4-
tropical oxathiane
FL/FR
tropical trithiane
FL/FR
iso
valeraldehyde propylene glycol acetal
FL/FR
green
allyl butyrate
FL/FR
iso
amyl isovalerate
FL/FR
cassis pentanone
FL/FR
ethyl (E,Z)-2,4-decadienoate
FL/FR
cis-
galbanum oxathiane
FL/FR
green note propionate
FL/FR
heptanal dimethyl acetal
FL/FR
heptyl butyrate
FL/FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
(Z)-3-
hexen-1-yl phenyl acetate
FL/FR
hexyl 2-methyl butyrate
FL/FR
marigold pot absolute
FL/FR
beta-
ocimene
FL/FR
1-
penten-3-ol
FL/FR
phenoxyethyl isobutyrate
FL/FR
terpinyl propionate
FL/FR
hay
genet absolute
FL/FR
herbal
barosma betulina leaf oil
FL/FR
buchu oil fractions
FL
honey
phenethyl acetate
FL/FR
jammy
maltyl isobutyrate
FL/FR
juicy
lychee mercaptan acetate
FL/FR
meaty
3-
mercapto-2-butanone
FL
bis(2-
methyl-3-furyl) disulfide
FL
2-
pyridinyl methane thiol
FL
naphthyl
2'-
hydroxyacetophenone
FL/FR
oily
tetrahydrofurfuryl propionate
FL
sulfurous
buchu mercaptan
FL/FR
grapefruit menthane
FL/FR
mango thiol
FL/FR
3-
mercapto-2-methyl pentanal
FL
4-
methoxy-2-methyl butane thiol
FL/FR
methyl 2-(methyl thio) butyrate
FL
methyl thiomethyl butyrate
FL
tropical 3-thiobutyrate
FL/FR
terpenic
gamma-
terpinene
FL/FR
tropical
anacardium occidentale fruit puree
FL
passiflora acetate
FL/FR
passiflora edulis fruit extract
FL/FR
passiflora edulis fruit water
FL/FR
psidium guajava fruit
FL
psidium guajava fruit extract
FL/FR
vegetable
2-
octen-4-one
FL/FR
waxy
ethyl nonanoate
FL/FR
geranyl propionate
FL/FR
heptyl octanoate
FL/FR
nonyl acetate
FL/FR
winey
methyl nonanoate
FL/FR
 
Potential Uses:
FLchicken
FLcitrus
 fruit tropical fruit
FRpassion fruit
FLpork
FLroasted
FRsandalwood
FLsavory
 
Occurrence (nature, food, other):note
 passion fruit
Search Trop Picture
 passion fruit juice
Search Trop Picture
 
Synonyms:
 butanoic acid 3-mercaptohexyl ester
 butanoic acid, 3-mercaptohexyl ester
3-mercaptohexyl butanoate
3-mercaptohexyl butyrate natural
3-sulfanylhexyl butanoate
3-sulfanylhexyl butyrate
3-thiohexyl butanoate
3-thiohexyl butyrate
 

Articles:

 None found yet.
 
Notes:
Flavouring agent
Please share your Comments.
Email Address:
Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) ™ Disclaimer Privacy Policy