2-mercapto-2-methyl-1-pentanol
(+/-)-2-mercapto-2-methylpentan-1-ol
 
Notes:
Used as a food additive [EAFUS]
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      Product(s):
      258823-39-1 (+/-)2-Mercapto-2-methylpentan-1-ol
       
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      Product(s):
      13-15680 2-MERCAPTO-2-METHYL-1-PENTANOL
       
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CAS Number: 258823-39-1Picture of molecule3D/inchi
FDA UNII: 600J834MPF
XlogP3-AA: 1.30 (est)
Molecular Weight: 134.24178000
Formula: C6 H14 O S
NMR Predictor: Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments: Racemate. According to JECFA: The racemate was used in the toxicological evaluation. CASrn is considered to cover the stereoisomeric composition as racemate.
Category: flavoring 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"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 1290  (+/-)-2-mercapto-2-methylpentan-1-ol
DG SANTE Food Flavourings: 12.241  (+/-)-2-mercapto-2-methylpentan-1-ol
FEMA Number: 3995 (+/-)-2-mercapto-2-methylpentan-1-ol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):258823-39-1 ; 2-MERCAPTO-2-METHYL-1-PENTANOL
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 99.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.96800 to 0.97400 @  20.00 °C.
Pounds per Gallon - (est).: 8.064 to  8.114
Refractive Index: 1.47600 to 1.48300 @  20.00 °C.
Boiling Point: 57.00 to  59.00 °C. @ 0.60 mm Hg
Boiling Point: 192.00 to  194.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure: 0.119000 mmHg @ 25.00 °C. (est)
Flash Point: 160.00 °F. TCC ( 71.11 °C. )
logP (o/w): 1.530 (est)
Soluble in:
 alcohol
 water, slightly
 water, 3409 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: sulfurous
 
Odor Description:
at 0.10 % in propylene glycol. 
sulfurous
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Axsyn
For experimental / research use only.
1-Pentanol,2-mercapto-2-methyl-
BOC Sciences
For experimental / research use only.
(+/-)2-Mercapto-2-methylpentan-1-ol
Parchem
2-mercapto-2-methyl-1-pentanol
Penta International
2-MERCAPTO-2-METHYL-1-PENTANOL
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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Safety in Use Information:
Category: flavoring agents
Recommendation for 2-mercapto-2-methyl-1-pentanol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 2.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 4.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 2.4 (μg/person/day)
NOEL (No Observed Effect Level): 0.7 (mg/kg bw per day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
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: 20
Click here to view publication 20
 average usual ppmaverage maximum ppm
baked goods: 0.005000.05000
beverages(nonalcoholic): 0.002000.05000
beverages(alcoholic): 0.002000.05000
breakfast cereal: --
cheese: --
chewing gum: 0.010000.20000
condiments / relishes: 0.010000.20000
confectionery froastings: 0.005000.05000
egg products: --
fats / oils: 0.005000.05000
fish products: --
frozen dairy: 0.004000.04000
fruit ices: 0.004000.04000
gelatins / puddings: 0.004000.04000
granulated sugar: --
gravies: 0.010000.10000
hard candy: 0.005000.10000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.010000.10000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.005000.10000
soups: 0.004000.10000
sugar substitutes: --
sweet sauces: --
 
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): 0.004000.04000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.005000.05000
Edible ices, including sherbet and sorbet (03.0): 0.004000.04000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.005000.10000
Chewing gum (05.0): 0.010000.20000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.004000.04000
Bakery wares (07.0): 0.005000.05000
Meat and meat products, including poultry and game (08.0): 0.010000.10000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.010000.20000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.002000.05000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.002000.05000
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
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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 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)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 74, Revision 1 (FGE.74Rev1): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 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.08Rev1 (2009)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 74, Revision 2 (FGE.74Rev2): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 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.08Rev3 (2011)
View page or View pdf
Statement on List of Representative Substances for Testing. The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000).
View page or View pdf
EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 74, Revision 4 (FGE.74Rev4): Consideration of aliphatic sulphides and thiols evaluated by JECFA (53rd and 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.08Rev5
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
View page or View pdf
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 258823-39-1
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 11240503
National Institute of Allergy and Infectious Diseases: Data
 2-methyl-2-sulfanylpentan-1-ol
Chemidplus: 0258823391
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References:
 2-methyl-2-sulfanylpentan-1-ol
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 11240503
Pubchem (sid): 135344781
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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): HMDB32374
FooDB: FDB009791
ChemSpider: View
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
(±)-2-mercapto-2-methyl pentan-1-ol
(+/-)-2-mercapto-2-methylpentan-1-ol
2-methyl-2-sulfanylpentan-1-ol
1-pentanol, 2-mercapto-2-methyl-
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