(S)-1-methoxy-3-heptane thiol
aruscol (Firmenich)
Identification
| Name | (S)-1-methoxy-3-heptane thiol |
| IUPAC | (3S)-1-methoxyheptane-3-thiol |
| CAS Number | 400052-49-5 |
| FDA UNII | 7QSJ4T5U48 |
| Molecular Formula | C8 H18 O S |
| Molecular Weight | 162.29566000 |
| Nikkaji Number | J1.771.702B |
Regulatory
| JECFA Food Flavoring | 1671 (S)-1-methoxy-3-heptanethiol |
| DG SANTE Food Flavourings | 12.276 (S)-1-methoxy-3-heptanethiol |
| FEMA Number | 4162 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 400052-49-5 ; (S1)-METHOXY-3-HEPTANETHIOL |
Physical Properties
| Appearance | colorless clear liquid (est) |
| Assay | 99.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 1.15400 to 1.15800 @ 25.00 °C., 1.15700 to 1.16100 @ 20.00 °C. |
| Pounds per Gallon - (est). | 9.602 to 9.636 |
| Pounds per Gallon - est. | 9.639 to 9.672 |
| Refractive Index | 1.43100 to 1.43300 @ 20.00 °C., 1.42900 to 1.43100 @ 25.00 °C. |
| Boiling Point | 203.00 to 204.00 °C. @ 760.00 mm Hg |
| Vapor Pressure | 0.400000 mmHg @ 25.00 °C. (est) |
| Flash Point | 212.00 °F. TCC ( 78.20 °C. ) (est) |
| logP (o/w) | 2.810 (est) |
| Shelf Life | 60.00 month(s) or longer if stored properly. |
| Soluble in | alcohol |
| Insoluble in | water |
Organoleptic Properties
| Odor Strength | high , |
| Substantivity | 23 hour(s) at 100.00 % |
| Odor Description | at 1.00 % in dipropylene glycol. |
| Odor sample from | Firmenich Inc. |
| Taste Description |
fruity berry sulfurous rhubarb passion fruit tropical tropical fruit herbal Fruity, sulfury, fermented, typical of passion fruit
|
Safety Information
| Oral/Parenteral Toxicity | Not determined |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavor and fragrance agents |
| RIFM Fragrance Material Safety Assessment | Search |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.012 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) | 2.00 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 1.9 (μg/person/day) |
| NOEL (No Observed Effect Level) | 0.7 (mg/kg bw per day) |
| Threshold of Concern | 1800 (μg/person/day) |
| Structure Class | I |
| baked goods | 0.30000 |
| beverages(nonalcoholic) | 0.00500 |
| beverages(alcoholic) | 0.00500 |
| breakfast cereal | 0.30000 |
| cheese | - |
| chewing gum | 0.20000 |
| condiments / relishes | - |
| confectionery froastings | 0.05000 |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | 0.20000 |
| fruit ices | 0.10000 |
| gelatins / puddings | 0.10000 |
| granulated sugar | - |
| gravies | - |
| hard candy | 0.10000 |
| imitation dairy | - |
| instant coffee / tea | 0.10000 |
| jams / jellies | 0.05000 |
| meat products | 0.20000 |
| milk products | 0.20000 |
| nut products | - |
| other grains | - |
| poultry | - |
| processed fruits | 0.10000 |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | - |
| snack foods | - |
| soft candy | 0.10000 |
| soups | - |
| sugar substitutes | - |
| sweet sauces | 0.05000 |
| Dairy products, excluding products of category 02.0 (01.0) | 0.00100 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 0.01000 |
| Edible ices, including sherbet and sorbet (03.0) | 0.00100 |
| Processed fruit (04.1) | 0.00100 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 0.00100 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 0.00200 |
| Bakery wares (07.0) | 0.00200 |
| Meat and meat products, including poultry and game (08.0) | 0.00200 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 0.00200 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 0.00300 |
| Foodstuffs intended for particular nutritional uses (13.0) | 0.00300 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 0.00100 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 0.00500 |
| Ready-to-eat savouries (15.0) | 0.00100 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 0.00100 |
Potential Uses
Natural Occurrence
Synonyms
aruscol (Firmenich)
3-
heptanethiol, 1-methoxy-, (3S)-
(S1)-
methoxy-3-heptane thiol
(S)-1-
methoxy-3-heptanethiol
(S1)-
methoxy-3-heptanethiol
(3S)-1-
methoxyheptane-3-thiol
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