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3-(methyl thio) hexanol
General Material Information
| Preferred name | 3-(methyl thio) hexanol |
| Trivial Name | 3-(Methylthio)-1-hexanol |
| Short Description | 3-(methylthio)-1-hexanol |
| Formula | C7 H16 O S |
| CAS Number | 51755-66-9 |
| FEMA Number | 3438 |
| Flavis Number | 12.063 |
| ECHA Number | 257-380-8 |
| FDA UNII | CFU4A74TQT |
| Nikkaji Number | J261.169D |
| MDL | MFCD00010674 |
| COE Number | 11548 |
| xLogP3-AA | 1.90 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 463 3-(methylthio)-1-hexanol |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 51755-66-9 ; 3-(METHYLTHIO)-1-HEXANOL |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| Leffingwell: | Chirality or Article |
| 3-methylsulfanylhexan-1-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 51755-66-9 |
| Pubchem (cid): | 65413 |
| Pubchem (sid): | 135021940 |
Other Information
| (IUPAC): | Atomic Weights of the Elements 2011 (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): | HMDB40153 |
| FooDB: | FDB019856 |
| Export Tariff Code: | 2930.90.9999 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 3-(Methylthio)-1-hexanol |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 148.26872253418 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 8.031 to 8.114 |
| Refractive Index | 1.474 to 1.489 @ 20 °C |
| Boiling Point | 140 to 145°C @ 760 mm Hg |
| Boiling Point | 61 to 62°C @ 10 mm Hg |
| Vapor Pressure | 0.841 mmHg @ 25 °C |
| Vapor Density | 5.1 |
| Flash Point TCC Value | 107.78 °C TCC |
| logP (o/w) | 1.79 est |
| Solubility | |
| alcohol | Yes |
| water, 2087 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Sulfurous | |
| sulfurous, metallic, green, leafy, vegetable, pungent, spicy, wasabi, earthy | |
| General comment | At 0.10 % in propylene glycol. sulfurous metallic green leafy vegetable |
| Mosciano, Gerard P&F 25, No. 3, 25, (2000) | At 1.00 %. Sulfurous, metallic and pungent with a slight spicy, green leafy, wasabi-like and vegetative note with and earthy nuance |
| Flavor Type: Metallic | |
| metallic, sulfurous, green, vegetable, spicy | |
| Mosciano, Gerard P&F 25, No. 3, 25, (2000) | At 0.25 - 10.00 ppm. Metallic, sulfureous, with a green vegetative and slight spicy nuance |
| Primary use is in fruit flavours, and also finds use in vegetable and condiment flavours. Camps (1985) indicates that this material is closest in odor profile to 2-Methyl-4-propyl-1,3-oxathiane, FEMA# 3578; although perhaps more green), which is considered to be a key organoleptic constituent of yellow passionfruit. Normal use levels in finished consumer product: 0.02-6 ppm. | Green fruity |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Fruit , Passion fruit |
| Flavoring purposes | Apple , Cabbage , Coffee , Fruit tropical fruit , Garlic , Green , Meat , Melon , Onion , Tomato , Vegetable |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection. | |
| 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: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for 3-(methyl thio) hexanol usage levels up to: | |||
| 0.0500 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.20 (μg/capita/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: 8 | |||
| Click here to view publication 8 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 6.00000 | |
| beverages(nonalcoholic): | - | 3.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | 4.00000 | |
| confectionery froastings: | - | 5.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 5.00000 | |
| fruit ices: | - | 5.00000 | |
| gelatins / puddings: | - | 4.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | 4.00000 | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 4.00000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 4.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): 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 the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species 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 :65413 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 3-methylsulfanylhexan-1-ol |
| Chemidplus:0051755669 |