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roasted butanol

Chemical Structure

General Material Information

Preferred name roasted butanol
Trivial Name 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
Short Description alpha-methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide
Formula C8 H18 O S2
CAS Number 54957-02-7
FEMA Number 3509
Flavis Number 12.036
FDA UNII T27YXW53EF
Nikkaji Number J312.365K
MDL MFCD00038597
COE Number 2353
xLogP3-AA 2.20 (est)
NMR Predictor External link
JECFA Food Flavoring 547 alpha-methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 54957-02-7 ; ALPHA-METHYL-BETA-HYDROXYPROPYL ALPHA-METHYL-BETA-MERCAPTOPROPYL SULFIDE
Synonyms
  • 2-butanol, 3-((2-mercapto-1-methylpropyl)thio)-
  • 2-butanol, 3-[(2-mercapto-1-methylpropyl)thio]-
  • 3-2-mercapto-1-methyl propyl thio-2-butanol
  • 3-((2-mercapto-1-methyl propyl)thio)-2-butanol
  • 3-[(2-mercapto-1-methylpropyl)thio]-2-butanol
  • 3-(1-methyl-2-sulfanylpropylthio)butan-2-ol
  • a- methyl-b-hydroxypropyl a-methyl-b-mercaptopropyl sulfide
  • a- methyl-b-hydroxypropyl-a-methyl-b-mercaptopropyl sulfide
  • a- methyl-b-hydroxypropyl-a'-methyl-b'-mercapto propyl sulfide
  • alpha- methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide
  • a- methyl-β-hydroxypropyl a-methyl-β-mercaptopropyl sulfide
  • 3-[(3-sulfanyl-2-butanyl)sulfanyl]-2-butanol
  • 3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol
  • 3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
  • thionol-966 (IFF)
  • 3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
  • 2-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]-
  • 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
  • α-Methyl-β-mercaptopropyl α′-methyl-β′-hydroxypropyl sulfide
  • Thionol 966
  • 3-[(3-Sulfanylbutan-2-yl)sulfanyl]butan-2-ol

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:54957-02-7
Pubchem (cid):62090
Pubchem (sid):135021366
Publications by US Patents
3,959,509 - Flavoring foodstuffs using sulfur-containing compounds

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):HMDB37295
FooDB:FDB016314
ChemSpider:View
FAO:alpha-Methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 194.36065673828
Boiling Point 85 to 88°C @ 0.4 mm Hg
Vapor Pressure 0.000268 mmHg @ 25 °C
Flash Point TCC Value 100 °C TCC
logP (o/w) 2.127 est
Shelf life 12 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
water, 828.9 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Meaty
roasted, meaty, burnt, fatty, sulfurous, brothy
General comment At 0.10 % in propylene glycol. roasted meaty burnt fatty sulfurous
Mosciano, Gerard P&F 21, No. 2, 47, (1996) At 1.00 %. Roasted, meaty and sulfureous with a fatty, brothy nuance
Flavor Type: Sulfurous
sulfurous, roasted, meaty, burnt, savory
Mosciano, Gerard P&F 21, No. 2, 47, (1996) At 2.50 ppm. Sulfureous, roasted and meaty with a burnt, savory note

Potential Uses

Applications
Flavoring purposes Coffee, Garlic, Meat, Nut, Onion

Safety Information

Safety information

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:
flavoring agents
Recommendation for roasted butanol usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/day)
NOEL (No Observed Effect Level): 2.8 (mg/kg bw per 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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -0.75000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.75000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.75000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -0.75000
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

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 :62090
National Institute of Allergy and Infectious Diseases:Data
3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
Chemidplus:0054957027