Articles:
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(+/-)-2-mercapto-2-methylpentan-1-ol
Notes:
Used as a food additive [EAFUS]
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 258823-39-1 (+/-)2-Mercapto-2-methylpentan-1-ol
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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Penta International Corporation Chemistry innovation At Penta, our products and services help businesses do business better. For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes. US Email: Technical Services US Email: Sales US Voice: (973) 740-2300 US Fax: (973) 740-1839 Product(s): 13-15680 2-MERCAPTO-2-METHYL-1-PENTANOL
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| CAS Number: | 258823-39-1 |  3D/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 |
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 | |
Organoleptic Properties:
| Odor Type: sulfurous | |
| Odor Description: at 0.10 % in propylene glycol. | sulfurous |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
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 |
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 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 ppm | average maximum ppm | ||
| baked goods: | 0.00500 | 0.05000 | |
| beverages(nonalcoholic): | 0.00200 | 0.05000 | |
| beverages(alcoholic): | 0.00200 | 0.05000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 0.01000 | 0.20000 | |
| condiments / relishes: | 0.01000 | 0.20000 | |
| confectionery froastings: | 0.00500 | 0.05000 | |
| egg products: | - | - | |
| fats / oils: | 0.00500 | 0.05000 | |
| fish products: | - | - | |
| frozen dairy: | 0.00400 | 0.04000 | |
| fruit ices: | 0.00400 | 0.04000 | |
| gelatins / puddings: | 0.00400 | 0.04000 | |
| granulated sugar: | - | - | |
| gravies: | 0.01000 | 0.10000 | |
| hard candy: | 0.00500 | 0.10000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.01000 | 0.10000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 0.00500 | 0.10000 | |
| soups: | 0.00400 | 0.10000 | |
| 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/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 0.00400 | 0.04000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.00500 | 0.05000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.00400 | 0.04000 | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 0.00500 | 0.10000 | |
| Chewing gum (05.0): | 0.01000 | 0.20000 | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.00400 | 0.04000 | |
| Bakery wares (07.0): | 0.00500 | 0.05000 | |
| Meat and meat products, including poultry and game (08.0): | 0.01000 | 0.10000 | |
| 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): | 0.01000 | 0.20000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.00200 | 0.05000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.00200 | 0.05000 | |
| 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): | - | - | |
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 |
References:
| 2-methyl-2-sulfanylpentan-1-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 11240503 |
| Pubchem (sid): | 135344781 |
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 |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
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- |