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(±)-3-(methyl thio) heptanal
(+/-)-3-(methylthio)heptanal

Sponsors

Name:3-methylsulfanylheptanal
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:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
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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: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: (+/-)-3-(METHYLTHIO)HEPTANAL
 
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 mm/Hg @ 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
 
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).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
(±)-3-(Methyl Thio) Heptanal
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
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
 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): --
 
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
 
References:
 3-methylsulfanylheptanal
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):57350395
Pubchem (sid):135350944
 
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):HMDB32426
FooDB:FDB009869
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
aldehydic
dodecanal (aldehyde C-12 lauric)
FL/FR
octanal (aldehyde C-8)
FL/FR
undecanal
FL/FR
balsamic
guaiyl acetate
FL/FR
citrus
2-
tetradecenal
FL/FR
fatty
3-
decen-2-one
FL/FR
(E,Z)-2,6-
dodecadienal
FL/FR
methyl 2-hexenoate
FL/FR
6-
methyl-5-hepten-2-one propylene glycol acetal
FL/FR
(E)-2-
nonenal
FL/FR
2-
nonenal
FL/FR
2-
octenal
FL/FR
(E)-2-
octenal
FL/FR
fruity
iso
amyl octanoate
FL/FR
ethyl hexanoate
FL/FR
methyl 2-methyl butyrate
FL/FR
methyl 3-nonenoate
FL/FR
octen-1-yl cyclopentanone
FL/FR
(E)-2-
undecenal
FL/FR
green
cilantro leaf oil
FL/FR
dodecanal dimethyl acetal
FL/FR
heptanal (aldehyde C-7)
FL/FR
heptanal cyclic propylene acetal
FL/FR
3-
heptanone
FL/FR
(Z)-4-
heptenal
FL/FR
2-
heptenal
FL/FR
2-
heptyl furan
FL/FR
hexanal (aldehyde C-6)
FL/FR
(Z)-3-
hexenal
FL/FR
(E,Z)-3,6-
nonadien-1-ol
FL/FR
(E,Z)-2,6-
nonadienal
FL/FR
(E)-2-
nonen-1-ol
FL/FR
(Z)-2-
nonen-1-ol
FL/FR
(E)-2-
octen-1-yl acetate
FL/FR
herbal
3-
octyl acetate
FL/FR
spicy
cumin seed absolute
FL/FR
waxy
9-
decenoic acid
FL/FR
heptyl octanoate
FL/FR
2,4-
nonadien-1-ol
FL/FR
propyl decanoate
FL/FR
For Flavor
No flavor group found for these
amyl mercaptan
FL
9-
decen-2-one
FL
3,6-
diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglyceri
FL
epoxy-2-decenal
FL
3-(
ethyl thio) butanol
FL
(Z+E)-5-
ethyl-4-methyl-2-(2-butyl) thiazoline
FL
(Z+E)-5-
ethyl-4-methyl-2-(2-methyl propyl) thiazoline
FL
furfuryl hexanoate
FL
guaiyl acetate
FL/FR
(E,E)-2,4-
heptadien-1-ol
FL
heptanal cyclic propylene acetal
FL/FR
2-
heptenal
FL/FR
hexanal butane-2,3-diol acetal
FL
hexanal octane-1,3-diol acetal
FL
hexyl (E)-2-hexenoate
FL
1-(3-
hydroxy-5-methyl-2-thienyl) ethanone
FL
methyl 2-hexenoate
FL/FR
6-
methyl octanal
FL
6-
methyl-5-hepten-2-one propylene glycol acetal
FL/FR
2-
octenal
FL/FR
1-
phenyl-3(5)-propyl pyrazole
FL
3-iso
propenyl pentane dioic acid
FL
propyl decanoate
FL/FR
2-
propyl pyridine
FL
2-
tetradecenal
FL/FR
thioacetic acid
FL
5-
acetyl-2,3-dihydro-1,4-thiazine
FL
S-
allyl-laevo-cysteine
FL
3-(
methyl thio) methyl thiophene
FL
2-
methyl-1-methyl thio-2-butene
FL
pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
FL
aldehydic
aldehydic
octanal (aldehyde C-8)
FL/FR
citrus
cilantro leaf oil
FL/FR
fatty
2,4-
decadienal
FL
(E,E)-2,4-
heptadienal
FL
2-
heptyl furan
FL/FR
2,4-
nonadien-1-ol
FL/FR
2,4-
nonadienal
FL
(Z)-2-
nonen-1-ol
FL/FR
2-
nonenal
FL/FR
(E)-2-
octenal
FL/FR
fruity
iso
amyl octanoate
FL/FR
ethyl hexanoate
FL/FR
methyl (E)-3-nonenoate
FL
methyl 2-methyl butyrate
FL/FR
methyl 3-nonenoate
FL/FR
octen-1-yl cyclopentanone
FL/FR
green
3-
decen-2-one
FL/FR
dihydroxyacetophenone (mixed isomers)
FL
(E,Z)-2,6-
dodecadienal
FL/FR
dodecanal dimethyl acetal
FL/FR
heptanal (aldehyde C-7)
FL/FR
(Z)-4-
heptenal
FL/FR
(E)-2-
heptenal
FL
2,4-
hexadienal
FL
hexanal (aldehyde C-6)
FL/FR
(Z)-3-
hexenal
FL/FR
2-
hexyl pyridine
FL
(E,Z)-3,6-
nonadien-1-ol
FL/FR
(E,Z)-2,6-
nonadienal
FL/FR
(E)-2-
nonen-1-ol
FL/FR
(E)-2-
nonenal
FL/FR
(E,E)-2,4-
octadienal
FL
2,4-
octadienal
FL
(E)-2-
octen-1-yl acetate
FL/FR
3-
octyl acetate
FL/FR
ketonic
3-
heptanone
FL/FR
meaty
propyl 2-mercaptopropionate
FL
nutty
arachis hypogaea fruit extract
FL
2-
butyl-2-butenal
FL
popcorn
2-
propionyl-2-thiazoline
FL
roasted
lactoyl ethanolamine
FL
lactoyl ethanolamine phosphate
FL
soapy
dodecanal (aldehyde C-12 lauric)
FL/FR
spicy
cumin seed absolute
FL/FR
sulfurous
2,4,6-
trithiaheptane 10% in triacetin
FL
waxy
9-
decenoic acid
FL/FR
heptyl octanoate
FL/FR
undecanal
FL/FR
(E)-2-
undecenal
FL/FR
 
Potential Uses:
FL/FRcilantro
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
 heptanal, 3-(methylthio)-
3-(methylsulfanyl)heptanal
3-methylsulfanylheptanal
(+/-)-3-(methylthio)heptanal
(±)-3-(methylthio)heptanal
3-(methylthio)heptanal
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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