• Treatt
    • Treatt PLC
      Full Range of Naturals
      World-leading, independent ingredients supplier to the flavour and fragrance industries.
      We are proud of our heritage in trading essential oils. Our founder Richard Court Treatt's charismatic and personable approach still embodies the spirit of Treatt today.
      Email:Enquiries
      US Email:Enquiries
      Voice:+44 (0) 1284 702500
      Fax:+44 (0) 1284 703809
      US Voice:+1 863 668 9500
      US Fax:+1 863 668 3388
      Product(s):
      sec-Butylthio Isovalerate
       
S-sec-butyl thioisovalerate
  • Home
  • Suppliers
  • Organoleptics
      • Organoleptic Properties
        Odor Type :green
        Odor Strength :high ,
        recommend smelling in a 0.10 % solution or less
        Odor Description:
        at 0.10 % in dipropylene glycol. 
        spicy galbanum green
  • Properties
      • Physical Properties
        Appearance :colorless clear liquid (est)
        Assay : 98.00 to 100.00 % 
        Food Chemicals Codex Listed :No
        Specific Gravity :0.89800 to 0.90600 @  25.00 °C.
        Pounds per Gallon - (est). : 7.472 to  7.539
        Refractive Index :1.45200 to 1.45900 @  20.00 °C.
        Boiling Point : 181.00 °C. @ 760.00 mm Hg
        Acid Value : 1.00 max. KOH/g
        Vapor Pressure :0.133000 mm/Hg @ 25.00 °C. (est)
        Vapor Density :6.0 ( Air = 1 )
        Flash Point : 149.00 °F. TCC ( 65.00 °C. )
        logP (o/w) : 3.604 (est)
  • Safety
      • Safety 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
        Oral/Parenteral Toxicity : 
          Not determined
        Dermal Toxicity : 
          Not determined
        Inhalation Toxicity : 
          Not determined
  • Safety in Use
      • Safety in Use Information
        Category :cosmetic, flavor and fragrance agents
        Maximised Survey-derived Daily Intakes (MSDI-EU) :0.80 (μg/capita/day)
        Modified Theoretical Added Maximum Daily Intake (mTAMDI) :240 (μg/person/day)
        Threshold of Concern :1800 (μg/person/day)
        Structure Class :I
        Recommendation for S-sec-butyl thioisovalerate fragrance usage levels up to :
          0.2000 % in the fragrance concentrate.
         
        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/kgmaximum usage mg/kg
        Dairy products, excluding products of category 02.0 (01.0) : 3.0000010.00000
        Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 0.200001.00000
        Edible ices, including sherbet and sorbet (03.0) : 1.000005.00000
        Processed fruit (04.1) : 0.300001.50000
        Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
        Confectionery (05.0) : 0.4000010.00000
        Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 0.200001.00000
        Bakery wares (07.0) : 0.4000010.00000
        Meat and meat products, including poultry and game (08.0) : 0.100000.40000
        Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 0.100000.40000
        Eggs and egg products (10.0) : --
        Sweeteners, including honey (11.0) : --
        Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 0.200001.00000
        Foodstuffs intended for particular nutritional uses (13.0) : 0.400002.00000
        Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 0.200005.00000
        Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 0.4000010.00000
        Ready-to-eat savouries (15.0) : 1.000005.00000
        Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 0.200001.00000
  • Safety References
      • 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:page or pdf
        Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008):page or 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:page or pdf
        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):page or pdf
        Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30:page or 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:page or 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:page or pdf
        Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30:page or pdf
        EPI System :View
        Chemicalize.org :Calculate predicted properties
        EPA Substance Registry Services (TSCA) :2432-91-9
        EPA ACToR :Toxicology Data
        National Institute of Allergy and Infectious Diseases :Data
        WGK Germany :3
         S-butan-2-yl 3-methylbutanethioate
        Chemidplus :0002432919
S-butan-2-yl 3-methylbutanethioate (Click)
CAS Number : 2432-91-9 73003-63-1
ESIS EC# (EINECS) :219-416-0
XlogP3-AA :3.20 (est)
Molecular Weight :174.30666000
Formula :C9 H18 O S
NMR Predictor :Predict
EFSA/JECFA Comments :(R) or (S) isomer not specified by Register CASrn. Racemate (EFFA, 2010a).
Category :cosmetic, flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information :
Google Scholar : Search Google Books : Search
Google Scholar : with word "volatile"Search Google Scholar : with word "flavor"Search
Google Scholar : with word "odor"SearchPerfumer and Flavorist : Search
Google Patents : Search US Patents : Search
EU Patents : Search
Pubchem Patents:Search
Flavis Number :12.106 (Old)
EU SANCO Food Flavourings :12.106  S-butyl 3-methylbutanethioate

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Picture of molecule
S-butan-2-yl 3-methylbutanethioate
Synonyms :
S-butan-2-yl 3-methylbutanethioate
 butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester
S-sec-butyl 3-methyl butane thioate
tert-butyl 3-methyl butane thioate
S-butyl 3-methylbutanethioate
S-sec-butyl 3-methylbutanethioate
tert-butyl isopentane thioate
S-sec-butyl thioisovalerate
 butyric acid, 3-methy,lthio-, S-sec-butyl ester
 galbanum valerate
S-1-methyl propyl 3-methyl butane thioate
S-1-methylpropyl 3-methylbutanethioate
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isoamyl valerate
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 benzyl isovalerate
 bornyl valerate
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(-)-bornyl isovalerate
isobornyl isovalerate
 butyl valerate
 butyl isovalerate
isobutyl valerate
isobutyl isovalerate
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para-cresyl valerate
para-cresyl isovalerate
 cyclohexyl valerate
 cyclohexyl isovalerate
 cyclotene isovalerate
 decyl valerate
 decyl isovalerate
 ethyl valerate
 ethyl isovalerate
 eugenyl isovalerate
 furfuryl isovalerate
 furfuryl valerate
 geranyl valerate
 geranyl isovalerate
(E)-2-hepten-1-yl isovalerate
 heptyl isovalerate
sec-heptyl isovalerate
 heptyl valerate
(E)-2-hexen-1-yl valerate
(E)-2-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl valerate
(Z)-3-hexen-1-yl isovalerate
 hexyl valerate
 hexyl isovalerate
 linalyl valerate
 linalyl isovalerate
 menthyl valerate
 menthyl isovalerate
 methyl 2-methyl valerate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
4-methyl pentyl isovalerate
 methyl thio isovalerate
 methyl valerate
 methyl isovalerate
 myrtenyl isovalerate
 neryl isovalerate
 nonyl isovalerate
 nonyl valerate
 octyl valerate
 octyl isovalerate
 phenethyl isovalerate
2-phenethyl valerate
3-phenyl propyl isovalerate
 phenyl propyl valerate
S-prenyl thioisovalerate
isopropyl thioisovalerate
 propyl valerate
 propyl isovalerate
isopropyl valerate
isopropyl isovalerate
 rhodinyl isovalerate
 terpinyl isovalerate
 terpinyl valerate
Soluble in :
 alcohol
 water, 153.7 mg/L @ 25 °C (est)
Insoluble in :
 water
Stability :
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