| Name: | 3-methylsulfanylheptanal |
| CAS Number: | 51755-70-5 |  3D/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, Edge 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 (5–7 %) (EFFA, 2010a). |
Category:flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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 |
Organoleptic Properties:
| Odor Type: roasted |
| 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:
Suppliers:
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 |
| Click here to view publication 22 |
| | average usual ppm | average maximum ppm |
| baked goods: | 10.00000 | 50.00000 |
| beverages(nonalcoholic): | 1.00000 | 10.00000 |
| beverages(alcoholic): | 1.00000 | 10.00000 |
| breakfast cereal: | - | - |
| cheese: | 1.00000 | 10.00000 |
| chewing gum: | - | - |
| condiments / relishes: | 2.00000 | 10.00000 |
| confectionery froastings: | - | - |
| egg products: | - | - |
| fats / oils: | - | - |
| fish products: | - | - |
| frozen dairy: | - | - |
| fruit ices: | - | - |
| gelatins / puddings: | - | - |
| granulated sugar: | - | - |
| gravies: | 2.00000 | 10.00000 |
| hard candy: | - | - |
| imitation dairy: | - | - |
| instant coffee / tea: | - | - |
| jams / jellies: | - | - |
| meat products: | 3.00000 | 20.00000 |
| milk products: | - | - |
| nut products: | - | - |
| other grains: | - | - |
| poultry: | - | - |
| processed fruits: | - | - |
| processed vegetables: | 2.00000 | 10.00000 |
| reconstituted vegetables: | - | - |
| seasonings / flavors: | 5.00000 | 30.00000 |
| snack foods: | 5.00000 | 30.00000 |
| soft candy: | - | - |
| soups: | 1.00000 | 10.00000 |
| 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/kg | maximum usage mg/kg |
| Dairy products, excluding products of category 02.0 (01.0): | 1.00000 | 10.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.10000 | 1.00000 |
| Edible ices, including sherbet and sorbet (03.0): | - | - |
| Processed fruit (04.1): | 2.00000 | 10.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 2.00000 | 10.00000 |
| Confectionery (05.0): | - | - |
| Chewing gum (05.3): | - | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - |
| Bakery wares (07.0): | 10.00000 | 50.00000 |
| Meat and meat products, including poultry and game (08.0): | 3.00000 | 20.00000 |
| 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): | 2.00000 | 10.00000 |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 1.00000 | 10.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 1.00000 | 10.00000 |
| Ready-to-eat savouries (15.0): | 5.00000 | 30.00000 |
| 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
|
Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
View page or View pdf
|
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| 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:
Other Information:
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 |
(E)-2- octenal
FL/FR |
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 |
2- heptenal
FL/FR |
(Z)-4- 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 |
(Z)-2- nonen-1-ol
FL/FR |
(E)-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 |
2,3- epoxyheptanal
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 |
2,4- octadienal
FL |
(E,E)-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:
Occurrence (nature, food, other): note
Synonyms:
| | heptanal, 3-(methylthio)- | | 3-( | methylsulfanyl)heptanal | | 3- | methylsulfanylheptanal | | (+/-)-3-( | methylthio)heptanal | | (±)-3-( | methylthio)heptanal | | 3-( | methylthio)heptanal |
Articles:
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