S-prenyl thioisobutyrate

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S-(3-methyl-2-buten-1-yl) 2-methylpropanethioate

CAS: 53626-94-1 C9 H16 O S MW: 172.29072000 sulfurous

Identification

NameS-prenyl thioisobutyrate
IUPACS-(3-methyl-2-buten-1-yl) 2-methylpropanethioate
CAS Number53626-94-1
FDA UNII7HQZ604M8H
Molecular FormulaC9 H16 O S
Molecular Weight172.29072000
Nikkaji NumberJ390.559D

Regulatory

DG SANTE Food Flavourings12.196 S-prenyl thioisobutyrate
FEMA Number4760
FDANo longer provide for the use of these seven synthetic flavoring substances

Physical Properties

Appearance colorless to pale yellow clear liquid (est)
Assay 95.00 to 100.00
Food Chemicals Codex Listed No
Specific Gravity 1.10900 to 1.11500 @ 25.00 °C.
Pounds per Gallon - (est). 9.228 to 9.278
Refractive Index 1.48300 to 1.48900 @ 20.00 °C.
Boiling Point 212.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure 0.200000 mmHg @ 25.00 °C. (est)
Flash Point 160.00 °F. TCC ( 71.30 °C. ) (est)
logP (o/w) 3.510 (est)
Soluble in alcohol
Insoluble in water

Organoleptic Properties

Odor Description at 0.10 % in propylene glycol.

Safety Information

Oral/Parenteral ToxicityNot determined
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavoring agents
Recommendation for S-prenyl thioisobutyrate usage levels up tonot for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU)0.012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI)160 (μg/person/day)
Threshold of Concern1800 (μg/person/day)
Structure ClassI
baked goods0.01000
beverages(nonalcoholic)0.01000
beverages(alcoholic)0.01000
breakfast cereal-
cheese-
chewing gum0.03000
condiments / relishes0.01000
confectionery froastings0.01000
egg products-
fats / oils-
fish products-
frozen dairy-
fruit ices-
gelatins / puddings-
granulated sugar-
gravies0.01000
hard candy0.01000
imitation dairy-
instant coffee / tea-
jams / jellies0.01000
meat products-
milk products-
nut products-
other grains-
poultry-
processed fruits0.00100
processed vegetables0.00100
reconstituted vegetables-
seasonings / flavors0.01000
snack foods0.01000
soft candy0.01000
soups0.01000
sugar substitutes-
sweet sauces-
Dairy products, excluding products of category 02.0 (01.0)0.40000
Fats and oils, and fat emulsions (type water-in-oil) (02.0)0.20000
Edible ices, including sherbet and sorbet (03.0)0.40000
Processed fruit (04.1)0.30000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2)-
Confectionery (05.0)0.40000
Chewing gum (05.3)-
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0)0.20000
Bakery wares (07.0)0.40000
Meat and meat products, including poultry and game (08.0)0.10000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0)0.10000
Eggs and egg products (10.0)-
Sweeteners, including honey (11.0)-
Salts, spices, soups, sauces, salads, protein products, etc. (12.0)0.20000
Foodstuffs intended for particular nutritional uses (13.0)0.40000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1)0.20000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2)0.40000
Ready-to-eat savouries (15.0)1.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0)0.20000

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Potential Uses

None Found

Natural Occurrence

buchu

Synonyms

S-3- methyl but-2-enyl 2-methyl propane thioate S-(3- methyl-2-buten-1-yl) 2-methylpropanethioate S-3- methylbut-2-enyl 2-methylpropanethioate prenyl thioisobutyrate propanethioic acid, 2-methyl-, S-(3-methyl-2-buten-1-yl) ester Try the PubMed Search.