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

3-mercaptohexanal
3-sulfanylhexanal

Supplier Sponsors

CAS Number: 51755-72-7Picture of molecule3D/inchi
FDA UNII:7YS9XL4686
Nikkaji Web:J740.294E
XlogP3-AA:1.30 (est)
Molecular Weight:132.22584000
Formula:C6 H12 O S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Stereoisomeric composition to be specified. Secondary components: 5 % Trans-2-hexenal, 1 % 3-mercaptohexenal diethyl ether, 1 % dimers. Racemate (EFFA, 2012j). Secondary components: 5 % Trans-2-hexenal, 1 % 3-Mercaptohexenal diethyl ether, 1 % dimers.
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:1929 3-mercaptohexanal
FLAVIS Number:12.250 (Old)
DG SANTE Food Flavourings:12.250 3-mercaptohexanal
FEMA Number:4585 3-mercaptohexanal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):51755-72-7 ; 3-MERCAPTOHEXANAL
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 92.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.97300 to 1.08300 @ 25.00 °C.
Pounds per Gallon - (est).: 8.096 to 9.012
Refractive Index:1.51500 to 1.52500 @ 20.00 °C.
Boiling Point: 183.00 to 185.00 °C. @ 760.00 mm Hg
Boiling Point: 41.00 to 42.00 °C. @ 2.00 mm Hg
Vapor Pressure:0.682000 mmHg @ 25.00 °C. (est)
Flash Point: 151.00 °F. TCC ( 66.11 °C. )
logP (o/w): 1.829 (est)
Soluble in:
 alcohol
 water, 3386 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Description:sharp onion
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Axsyn
For experimental / research use only.
Hexanal, 3-mercapto-
Parchem
3-mercaptohexanal
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 3-mercaptohexanal usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1900 (μg/person/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: 24
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 0.010000.05000
beverages(alcoholic): 0.010000.05000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 0.020000.10000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
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): 0.050000.25000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.050000.25000
Edible ices, including sherbet and sorbet (03.0): 0.500002.50000
Processed fruit (04.1): 0.050000.25000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.050000.25000
Confectionery (05.0): 5.0000025.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.500002.50000
Meat and meat products, including poultry and game (08.0): 0.050000.25000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.050000.25000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.050000.25000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 5.0000025.00000
Ready-to-eat savouries (15.0): 0.050000.25000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.050000.25000
 
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 08 Rev2 (FGE.08 Rev2): 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

Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): 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 :527445
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-sulfanylhexanal
Chemidplus:0051755727
 
References:
Leffingwell:Chirality or Article
 3-sulfanylhexanal
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):527445
Pubchem (sid):125694189
 
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 Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):Search
ChemSpider:View
FAO:3-Mercaptohexanal
 
Potential Blenders and core components note
For Odor
alliaceous
methyl furfuryl disulfide
FL/FR
propyl mercaptan
FL/FR
coffee
coffee difuran
FL/FR
meaty
meaty dithiane
FL/FR
roasted
2-
methyl-1-butanol
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
ferula assa-foetida absolute
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
O-
methyl S-1-methoxyhexan-3-yl carbonothioate
FL/FR
2-(
methyl thio) phenol
FL/FR
onion oil
FL/FR
onion oil CO2 extract
FL/FR
onion oil dutch
FL/FR
onion oil egypt
FL/FR
onion oil mexico
FL/FR
4-
tropical oxathiane
FL/FR
tropical
cis-
galbanum oxathiane
FL/FR
For Flavor
No flavor group found for these
allyl methyl trisulfide
FL
allyl propyl trisulfide
FL
iso
amyl mercaptan
FL
diethyl trisulfide
FL
diisoamyl disulfide
FL
(Z+E)-2,5-
dimethyl-3-tetrahydrofuran thiol
FL
(Z+E)-2,5-
dimethyl-3-thioacetoxytetrahydrofuran
FL
dipropyl sulfide
FL
ethyl 3-(methyl thio)-(E)-2-propenoate
FL
2-
heptane thiol
FL
3-
mercapto-3-methyl butyl formate
FL
4-
mercapto-3-methyl-2-butanol
FL
methyl butyl sulfide
FL
2-
methyl-1-butanol
FL/FR
4-
methyl-2-(methyl thiomethyl)-2-hexenal
FL
prenyl mercaptan
FL
iso
propyl disulfide
FL
alliaceous
alliaceous
allium porrum extract
FL
allyl disulfide
FL
allyl mercaptan
FL
allyl thiopropionate
FL
benzyl mercaptan
FL
1,3-
butane dithiol
FL
cyclopentyl mercaptan
FL
dicyclohexyl disulfide
FL
diethyl disulfide
FL
leek oil
FL
2-
methyl thioacetaldehyde
FL
propyl mercaptan
FL/FR
shallot oil
FL
coffee
coffee difuran
FL/FR
methyl furfuryl disulfide
FL/FR
eggy
iso
propyl mercaptan
FL
fruity
4-
tropical oxathiane
FL/FR
garlic
allyl methyl sulfide
FL
garlic oleoresin
FL
green
cis-
galbanum oxathiane
FL/FR
meaty
meaty dithiane
FL/FR
3-
mercapto-2-butanone
FL
(R,S)-2-
mercapto-3-butanol
FL
2-(
methyl thio) phenol
FL/FR
bis(2-
methyl-3-furyl) disulfide
FL
ortho-
thiocresol
FL
musty
2-
methyl 5-(methyl thio) furan
FL/FR
onion
methionol
FL
methyl propyl trisulfide
FL
roasted
ethyl 3-(furfuryl thio) propionate
FL
O-
methyl S-1-methoxyhexan-3-yl carbonothioate
FL/FR
savory
2,4,6-
triethyl tetrahydro-1,3,5-dithiazine
FL
seafood
1,4-
dithiane
FL
spicy
ethyl vinyl ketone
FL/FR
sulfurous
allyl sulfide
FL
butyl mercaptan
FL
diallyl polysulfides
FL
diallyl tetrasulfide
FL
diallyl trisulfide
FL
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
S-
ethyl thioacetate
FL
ferula assa-foetida absolute
FL/FR
furfuryl methyl sulfide
FL
furfuryl thiopropionate
FL
methyl 2-(methyl thio) butyrate
FL
methyl 2-methyl-3-furyl disulfide
FL
methyl 4-(methyl thio) butyrate
FL
methyl benzyl disulfide
FL
methyl thiomethyl butyrate
FL
2-
methyl thiophene
FL
onion oil
FL/FR
onion oil CO2 extract
FL/FR
onion oil dutch
FL/FR
onion oil egypt
FL/FR
onion oil mexico
FL/FR
onion oleoresin
FL
vegetable
methyl 3-(methyl thio) propionate
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 hexanal, 3-mercapto-
3-sulfanyl hexanal
3-sulfanylhexanal
 
 
Notes:
None found
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