| |
| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
| |
|
|
| IUPAC name : | isobutyl 3-methylsulfanylbutanoate |
| InChI : | InChI=1/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 |
| InChIKey : | RRGSLXQIRFOAEM-UHFFFAOYAP |
| SMILES : | O=C(OCC(C)C)CC(C)SC |
| cas number : | 127931-21-9 |
| fema number : | 4150 |
| jecfa number : | 1677 |
| fl. number : | 12.214 |
| molar refractivity : | 53.43 ± 0.3 cm3 |
| parachor : | 460.3 ± 4.0 cm3 |
| index of refraction : | 1.459 ± 0.02 |
| surface tension : | 30.8 ± 3.0 dyne/cm |
| density : | 0.974 ± 0.06 g/cm3 |
| polarizability : | 21.18 ± 0.5 10-24cm3 |
| molecular weight : | 190.3030200 (IUPAC) |
| formula : | C9 H18 O2 S |
| NMR Predictor : | Predict |
|
|
| |
| |
| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
|
| Frutarom : | ISOBUTYL 3-METHYLTHIOBUTYRATE
≥99.00%, Kosher
Odor: Dry, Strawberry, Sweet |
| Nanjing : | 2-methylpropyl 3-(methylthio)butanoate
|
| Penta : | (+/-)-isobutyl-3-methylthio butyrate
|
organoleptics :
|
| odor type : | fruity |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in propylene glycol. | pungent dry strawberry sweet |
properties :
|
| appearence : | colorless clear liquid |
| assay : | 95.00 to 100.00 %
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.87500 to 0.88100 @ 25.00 °C.
|
| pounds per gallon - calc. : | 7.281 to 7.331
|
| refractive index : | 1.45800 to 1.46400 @ 20.00 °C.
|
| boiling point : | 92.00 to 98.00 °C. @ 760.00 mm Hg
|
| acid value : | 1.00 max. KOH/g
|
| flash point : | 190.00 °F. TCC ( 87.78 °C. )
|
| logP (o/w) : | 2.80 |
safety :
|
| most important hazard(s) : | Xi - Irritant |
| |
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
|
| Oral Toxicity(LD50) : |
| |
Not determined
|
| Dermal Toxicity(LD50) : |
| |
Not determined
|
| Inhalation Toxicity(LC50) : |
| |
Not determined
|
| |
safety in use :
|
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.12 (μg/capita/day) |
| modified Theoretical Added Maximum Daily Intake (mTAMDI) : | 160 (μg/person/day) |
| Threshold of concern : | 1800 (μg/person/day) |
| Structure Class : | I |
| |
| recommendation for isobutyl-3-(methyl thio) butyrate usage levels up to : |
| | 0.5000 % in the fragrance concentrate.
|
| |
| 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 on the "LIBRARY" link. |
| publication number : 22 |
| | average usual ppm | average maximum ppm |
| baked goods : | 0.02000 | 2.00000 |
| beverages(nonalcoholic) : | 0.02000 | 1.00000 |
| beverages(alcoholic) : | 0.02000 | 1.00000 |
| breakfast cereal : | - | - |
| cheese : | - | - |
| chewing gum : | 0.02000 | 1.00000 |
| condiments / relishes : | - | - |
| confectionery froastings : | 0.02000 | 1.00000 |
| egg products : | - | - |
| fats / oils : | - | - |
| fish products : | - | - |
| frozen dairy : | 0.02000 | 1.00000 |
| fruit ices : | 0.02000 | 1.00000 |
| gelatins / puddings : | 0.02000 | 1.00000 |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | 0.02000 | 1.00000 |
| imitation dairy : | 0.02000 | 1.00000 |
| instant coffee / tea : | - | - |
| jams / jellies : | 0.02000 | 1.00000 |
| meat products : | - | - |
| milk products : | 0.02000 | 1.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | 0.02000 | 1.00000 |
| processed vegetables : | 0.02000 | 1.00000 |
| reconstituted vegetables : | 0.02000 | 1.00000 |
| seasonings / flavors : | 0.02000 | 1.00000 |
| snack foods : | - | - |
| soft candy : | 0.02000 | 1.00000 |
| soups : | - | - |
| sugar substitutes : | 0.02000 | 1.00000 |
| sweet sauces : | - | - |
| |
| |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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) : | 0.40000 | 2.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) : | 0.20000 | 1.00000 |
| Edible ices, including sherbet and sorbet (03.0) : | 0.40000 | 2.00000 |
| Processed fruit (04.1) : | 0.30000 | 1.50000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : | - | - |
| Confectionery (05.0) : | 0.40000 | 2.00000 |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : | 0.20000 | 1.00000 |
| Bakery wares (07.0) : | 0.40000 | 2.00000 |
| Meat and meat products, including poultry and game (08.0) : | 0.10000 | 0.40000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : | 0.10000 | 0.40000 |
| Eggs and egg products (10.0) : | - | - |
| Sweeteners, including honey (11.0) : | - | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : | 0.20000 | 1.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) : | 0.40000 | 2.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : | 0.20000 | 1.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : | 0.40000 | 2.00000 |
| Ready-to-eat savouries (15.0) : | 1.00000 | 5.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : | 0.20000 | 1.00000 |
safety references :
|
| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| |
| |
| |
| | isobutyl 3-methylsulfanylbutanoate
|
| chemidplus : | 127931-21-9 |
| EPA Substance Registry Services : | 127931-21-9 |
references :
|
| | isobutyl 3-methylsulfanylbutanoate
|
| fl. number : | 12.214 |
| jecfa number : | 1677 |
| pubchem : | 127931-21-9 |
other :
|
| FDA Everything Added to Food in the United States (EAFUS) | View |