(±)-3-(methyl thio) heptanal
(+/-)-3-(methylthio)heptanal
 
Notes:
Used as a food additive [EAFUS]
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CAS Number: 51755-70-5Picture of molecule3D/inchi
FDA UNII: 34IN72430S
Nikkaji Web: J740.292I
XlogP3-AA: 2.20 (est)
Molecular Weight: 160.27972000
Formula: C8 H16 O S
NMR Predictor: Predict (works with chrome or firefox)
Also(can) Contains: (E)-2-heptenal 5.00% to 7.00%
EFSA/JECFA Comments: Min. Assay value 92 %, secondary components to be specified. (Flavour Industry, 2006x). Register name to be changed to 3-(Methylthio)heptanal. Racemate. (EFFA, 2010a). At least 92%; secondary component 2-(E)-heptenal. (EFSA) Specifications (Flavour Industry 2006x). Register name to be changed to 3-(Methylthio)heptanal. Racemate. Minimum assay (92 %). Secondary component 2-(E)-heptanal (57 %) (EFFA, 2010a).
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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JECFA Food Flavoring: 1692  (+/-)-3-(methylthio)heptanal
FLAVIS Number: 12.273 (Old)
DG SANTE Food Flavourings: 12.273  (+/-)-3-(methylthio)heptanal
FEMA Number: 4183  (+/-)-3-(methylthio)heptanal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):51755-70-5 ; (+/-)-3-(METHYLTHIO)HEPTANAL
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 92.00 to 100.00 % 
Additional Assay Information: racemate
Food Chemicals Codex Listed: No
Specific Gravity: 0.94300 to 0.94700 @  25.00 °C.
Pounds per Gallon - (est).: 7.847 to  7.880
Refractive Index: 1.46900 to 1.47500 @  20.00 °C.
Boiling Point: 95.00 to  96.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.082000 mmHg @ 25.00 °C. (est)
Flash Point: 190.00 °F. TCC ( 87.78 °C. )
logP (o/w): 2.318 (est)
Soluble in:
 alcohol
 triacetin
 water, 737.1 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: roasted
 
Odor Strength: high ,
recommend smelling in a 0.01 % solution or less
 
 cooked  roasted  fatty  green  
Odor Description:
at 0.01 % in propylene glycol. 
cooked roasted fatty green
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Parchem
(±)-3-(Methyl Thio) Heptanal
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
IFRA Critical Effect: Sensitization
Recommendation for (±)-3-(methyl thio) heptanal usage levels up to:
 PROHIBITED: Should not be used as a fragrance ingredient.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1800 (μg/person/day)
NOEL (No Observed Effect Level): 1.4 (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: 10.0000050.00000
beverages(nonalcoholic): 1.0000010.00000
beverages(alcoholic): 1.0000010.00000
breakfast cereal: --
cheese: 1.0000010.00000
chewing gum: --
condiments / relishes: 2.0000010.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 2.0000010.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 3.0000020.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 2.0000010.00000
reconstituted vegetables: --
seasonings / flavors: 5.0000030.00000
snack foods: 5.0000030.00000
soft candy: --
soups: 1.0000010.00000
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): 1.0000010.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100001.00000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 2.0000010.00000
Confectionery (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 3.0000020.00000
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): 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 1.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 1.0000010.00000
Ready-to-eat savouries (15.0): 5.0000030.00000
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
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 57350395
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 3-methylsulfanylheptanal
Chemidplus: 0051755705
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References:
 3-methylsulfanylheptanal
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 57350395
Pubchem (sid): 135350944
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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): HMDB32426
FooDB: FDB009869
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
aldehydic
aldehydic
 dodecanal (aldehyde C-12 lauric)FL/FR
 octanal (aldehyde C-8)FL/FR
 undecanalFL/FR
balsamic
 guaiyl acetateFL/FR
2-tetradecenalFL/FR
3-decen-2-oneFL/FR
(E,Z)-2,6-dodecadienalFL/FR
 methyl 2-hexenoateFL/FR
6-methyl-5-hepten-2-one propylene glycol acetalFL/FR
2-nonenalFL/FR
(E)-2-nonenalFL/FR
(E)-2-octenalFL/FR
2-octenalFL/FR
fruity
isoamyl octanoateFL/FR
 ethyl hexanoateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 3-nonenoateFL/FR
 octen-1-yl cyclopentanoneFL/FR
(E)-2-undecenalFL/FR
green
 cilantro leaf oilFL/FR
 dodecanal dimethyl acetalFL/FR
 heptanal (aldehyde C-7)FL/FR
 heptanal cyclic propylene acetalFL/FR
3-heptanoneFL/FR
(Z)-4-heptenalFL/FR
2-heptenalFL/FR
2-heptyl furanFL/FR
 hexanal (aldehyde C-6)FL/FR
(Z)-3-hexenalFL/FR
(E,Z)-3,6-nonadien-1-olFL/FR
(E,Z)-2,6-nonadienalFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-2-nonen-1-olFL/FR
(E)-2-octen-1-yl acetateFL/FR
herbal
3-octyl acetateFL/FR
spicy
 cumin seed absoluteFL/FR
waxy
9-decenoic acidFL/FR
 heptyl octanoateFL/FR
2,4-nonadien-1-olFL/FR
 propyl decanoateFL/FR
 
For Flavor
 
No flavor group found for these
 amyl mercaptanFL
9-decen-2-oneFL
3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglyceriFL
 epoxy-2-decenalFL
2,3-epoxyheptanalFL
3-(ethyl thio) butanolFL
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
 furfuryl hexanoateFL
 guaiyl acetateFL/FR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic propylene acetalFL/FR
2-heptenalFL/FR
 hexanal butane-2,3-diol acetalFL
 hexanal octane-1,3-diol acetalFL
 hexyl (E)-2-hexenoateFL
1-(3-hydroxy-5-methyl-2-thienyl) ethanoneFL
 methyl 2-hexenoateFL/FR
6-methyl octanalFL
6-methyl-5-hepten-2-one propylene glycol acetalFL/FR
2-octenalFL/FR
1-phenyl-3(5)-propyl pyrazoleFL
3-isopropenyl pentane dioic acidFL
 propyl decanoateFL/FR
2-propyl pyridineFL
2-tetradecenalFL/FR
 thioacetic acidFL
5-acetyl-2,3-dihydro-1,4-thiazineFL
S-allyl-laevo-cysteineFL
3-(methyl thio) methyl thiopheneFL
2-methyl-1-methyl thio-2-buteneFL
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazineFL
aldehydic
 octanal (aldehyde C-8)FL/FR
citrus
 cilantro leaf oilFL/FR
fatty
2,4-decadienalFL
(E,E)-2,4-heptadienalFL
2-heptyl furanFL/FR
2,4-nonadien-1-olFL/FR
2,4-nonadienalFL
(Z)-2-nonen-1-olFL/FR
2-nonenalFL/FR
(E)-2-octenalFL/FR
fruity
isoamyl octanoateFL/FR
 ethyl hexanoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-methyl butyrateFL/FR
 methyl 3-nonenoateFL/FR
 octen-1-yl cyclopentanoneFL/FR
green
3-decen-2-oneFL/FR
 dihydroxyacetophenone (mixed isomers)FL
(E,Z)-2,6-dodecadienalFL/FR
 dodecanal dimethyl acetalFL/FR
 heptanal (aldehyde C-7)FL/FR
(E)-2-heptenalFL
(Z)-4-heptenalFL/FR
2,4-hexadienalFL
 hexanal (aldehyde C-6)FL/FR
(Z)-3-hexenalFL/FR
2-hexyl pyridineFL
(E,Z)-3,6-nonadien-1-olFL/FR
(E,Z)-2,6-nonadienalFL/FR
(E)-2-nonen-1-olFL/FR
(E)-2-nonenalFL/FR
2,4-octadienalFL
(E,E)-2,4-octadienalFL
(E)-2-octen-1-yl acetateFL/FR
3-octyl acetateFL/FR
ketonic
3-heptanoneFL/FR
meaty
 propyl 2-mercaptopropionateFL
nutty
 arachis hypogaea fruit extractFL
2-butyl-2-butenalFL
popcorn
2-propionyl-2-thiazolineFL
roasted
 lactoyl ethanolamineFL
 lactoyl ethanolamine phosphateFL
soapy
 dodecanal (aldehyde C-12 lauric)FL/FR
spicy
 cumin seed absoluteFL/FR
sulfurous
2,4,6-trithiaheptane 10% in triacetinFL
waxy
9-decenoic acidFL/FR
 heptyl octanoateFL/FR
 undecanalFL/FR
(E)-2-undecenalFL/FR
 
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Potential Uses:
 cilantroFL/FR
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Occurrence (nature, food, other): note
 found in nature
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Synonyms:
 heptanal, 3-(methylthio)-
3-(methylsulfanyl)heptanal
3-methylsulfanylheptanal
(+/-)-3-(methylthio)heptanal
(±)-3-(methylthio)heptanal
3-(methylthio)heptanal
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