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3-mercaptohexyl hexanoate
3-sulfanylhexyl hexanoate

Sponsors

Name:3-sulfanylhexyl hexanoate
CAS Number: 136954-22-8Picture of molecule3D/inchi
FDA UNII:023W2KD2VX
Nikkaji Web:J1.544.203D
XlogP3-AA:4.00 (est)
Molecular Weight:232.38668000
Formula:C12 H24 O2 S
NMR Predictor:Predict (works with chrome or firefox)
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:556 3-mercaptohexyl hexanoate
FLAVIS Number:12.251 (Old)
DG SANTE Food Flavourings:12.251 3-mercaptohexyl hexanoate
FEMA Number:3853 3-mercaptohexyl hexanoate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 3-MERCAPTOHEXYL HEXANOATE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.94300 to 0.94800 @ 25.00 °C.
Pounds per Gallon - (est).: 7.847 to 7.888
Refractive Index:1.46000 to 1.47000 @ 20.00 °C.
Boiling Point: 280.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.001000 mm/Hg @ 25.00 °C. (est)
Flash Point:> 210.00 °F. TCC ( > 98.89 °C. )
logP (o/w): 4.665 (est)
Soluble in:
 alcohol
 triacetin
 water, 3.077 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
allyl hexanoate
allyl thiohexanoate
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
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 0.10 % solution or less
fruity sulfurous tropical passion fruit
Odor Description:at 0.10 % in dipropylene glycol. fruity sulfurous tropical passion fruit
Flavor Type: fruity
tropical fruity fruit tropical fruit
Taste Description: tropical fruity tropical fruit
Odor and/or flavor descriptions from others (if found).
Treatt
3-Mercaptohexyl hexanoate Halal, Kosher
Odor Description:sulphurous, tropical fruit, passionfruit
Taste Description:tropical
Use: tropical fruit and cooked vegetable flavors, at 0.5-1ppm.
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
3-Mercaptohexyl Hexanoate
Endeavour Specialty Chemicals
3-Mercaptohexyl hexanoate 98% F&F
Speciality Chemical Product Groups
Penta International
3-MERCAPTOHEXYL HEXANOATE, Kosher
Robinson Brothers
3-Mercaptohexyl hexanoate F&F
https://www.robinsonbrothers.uk/chemistry-competences
Taytonn
3-Mercaptohexyl Hexanoate
Odor: Fruity, Sulphurous, Tropical, Vegetable
Treatt
3-Mercaptohexyl hexanoate
Halal, Kosher
Odor: sulphurous, tropical fruit, passionfruit
Flavor: tropical
Use: tropical fruit and cooked vegetable flavors, at 0.5-1ppm.
 
Safety Information:
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 hexanoate usage levels up to:
 not for fragrance use.
 
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: --
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:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :536987
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-sulfanylhexyl hexanoate
Chemidplus:0136954228
 
References:
Leffingwell:Chirality or Article
 3-sulfanylhexyl hexanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):536987
Pubchem (sid):135215475
 
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):HMDB37766
FooDB:FDB018427
Export Tariff Code:2915.90.7000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercaptohexyl hexanoate
 
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
3-
mercaptohexyl acetate
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
blackberry thiophenone
FL/FR
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
3-
thiohexanol
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
blackberry thiophenone
FL/FR
neo
caspirene
FL/FR
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
ethyl 2-(methyl thio) acetate
FL
ethyl 2-methyl-2-(methyl thio) propionate
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
3-
mercapto-3-methyl-1-butyl acetate
FL
acidic
acidic
2-
ethyl butyric acid
FL/FR
alliaceous
allyl propionate
FL/FR
dipropyl trisulfide
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
3-
mercaptoheptyl acetate
FL
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
butyl isobutyrate
FL/FR
iso
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
methionyl butyrate
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
malty
yeast thiazoline
FL
meaty
3-
mercapto-2-butanone
FL
naphthyl
2'-
hydroxyacetophenone
FL/FR
oily
tetrahydrofurfuryl propionate
FL
sulfurous
buchu mercaptan
FL/FR
S-
ethyl thioacetate
FL
grapefruit menthane
FL/FR
mango thiol
FL/FR
4-
methoxy-2-methyl butane thiol
FL/FR
methyl 2-(methyl thio) butyrate
FL
methyl thiomethyl butyrate
FL
3-
thiohexanol
FL/FR
tropical 3-thiobutyrate
FL/FR
terpenic
gamma-
terpinene
FL/FR
tropical
anacardium occidentale fruit puree
FL
3-
mercaptohexyl acetate
FL/FR
3-
mercaptohexyl butyrate
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:
FLcitrus
 fruit tropical fruit
FRpassion fruit
 vegetable cooked
 
Occurrence (nature, food, other):note
 passion fruit
Search Trop Picture
 passion fruit yellow
Search Trop Picture
 
Synonyms:
 hexanoic acid, 3-mercaptohexan-1-yl ester
 hexanoic acid, 3-mercaptohexyl ester
3-mercaptohexyl caproate
3-sulfanyl hexyl hexanoate
3-sulfanylhexyl hexanoate
 thiohexyl caproate
3-thiohexyl caproate
 

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Notes:
Flavouring agent
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