Articles:
1-isothiocyanato-2-methylpropane
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): 591-82-2 isoButyl Isothiocyanate
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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): 09-42650 ISOBUTYL ISOTHIOCYANATE
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TCI AMERICA Moving Your Chemistry Forward We continuously strive to advance our technology. With East & West Coast distribution centers, count on TCI to deliver products quickly and reliably. Over 30,000 Reagents available today in benchtop to bulk quantities. We also offer custom synthesis solutions. Sign up for a TCI account today for fast and free shipping! Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 70 years of synthesis experience and multi-purpose plants enable TCI to offer more than 30,000 products as well as custom synthesis. US Email: Sales Email: Technical Support Voice: 1-800-423-8616 Fax: 1- 888-520-1075 Facebook Twitter Instagram Linkedin Product(s): I0186 isobutyl Isothiocyanate >97.0%(GC)
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| CAS Number: | 591-82-2 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 209-733-2 | |
| FDA UNII: | A498ZC6Z4F | |
| Nikkaji Web: | J6.759H | |
| Beilstein Number: | 1740371 | |
| MDL: | MFCD00022062 | |
| XlogP3: | 2.80 (est) | |
| Molecular Weight: | 115.19873000 | |
| Formula: | C5 H9 N S | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
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: | 1886 isobutyl isothiocyanate |
| FEMA Number: | 4424 isobutyl isothiocyanate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 591-82-2 ; ISOBUTYL ISOTHIOCYANATE |
Physical Properties:
| Appearance: | pale yellow to yellow clear liquid (est) |
| Assay: | 97.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.93500 to 0.94500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.780 to 7.863 |
| Refractive Index: | 1.49100 to 1.49900 @ 20.00 °C. |
| Boiling Point: | 160.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 72.00 to 73.00 °C. @ 30.00 mm Hg |
| Vapor Pressure: | 4.730000 mmHg @ 25.00 °C. |
| Flash Point: | 75.00 °F. TCC ( 23.89 °C. ) |
| logP (o/w): | 2.820 |
| moisture Sensitive. | |
| Soluble in: | |
| alcohol | |
| water, 407.9 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Similar Items: note | |
| allyl isothiocyanate | |
| amyl isothiocyanate | |
| isoamyl isothiocyanate | |
| benzyl isothiocyanate | |
| 3-buten-1-yl isothiocyanate | |
| butyl isothiocyanate | |
| sec-butyl isothiocyanate | |
| ethyl isothiocyanate | |
| 5-hexen-1-yl isothiocyanate | |
| hexyl isothiocyanate | |
| methyl isothiocyanate | |
| 4-methyl thiobutyl isothiocyanate | |
| 6-methyl thiohexyl isothiocyanate | |
| 5-methyl thiopentyl isothiocyanate | |
| 4-pentenyl isothiocyanate | |
| 2-phenethyl isothiocyanate | |
| isopropyl isothiocyanate | |
| radish isothiocyanate | |
Organoleptic Properties:
| Odor Description: | green |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| isoButyl Isothiocyanate |
| Penta International |
| ISOBUTYL ISOTHIOCYANATE |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| isoButyl Isothiocyanate |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| isoButyl Isothiocyanate |
| TCI AMERICA |
| For experimental / research use only. |
| isobutyl Isothiocyanate >97.0%(GC) |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
|
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R 34 - Causes burns. 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. S 45 - In case of accident or if you feel unwell seek medical advice immediately. R 10 - Flammable. | |
| 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 isobutyl isothiocyanate usage levels up to: | |||
| not for fragrance use. | |||
| 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: 23 | |||
| Click here to view publication 23 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 1.00000 | 10.00000 | |
| beverages(alcoholic): | 1.00000 | 10.00000 | |
| breakfast cereal: | - | - | |
| cheese: | 0.50000 | 5.00000 | |
| chewing gum: | 2.00000 | 20.00000 | |
| condiments / relishes: | 5.00000 | 25.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 1.00000 | 10.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | 0.50000 | 5.00000 | |
| other grains: | 0.10000 | 0.50000 | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 0.50000 | 2.50000 | |
| snack foods: | 0.50000 | 5.00000 | |
| soft candy: | 1.00000 | 10.00000 | |
| soups: | 0.50000 | 5.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety References:
| 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 : | 68960 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WISER: | UN 1992 |
| WGK Germany: | 3 |
| 1-isothiocyanato-2-methylpropane | |
| Chemidplus: | 0000591822 |
| RTECS: | NX8780100 for cas# 591-82-2 |
References:
| 1-isothiocyanato-2-methylpropane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 68960 |
| Pubchem (sid): | 135028628 |
| Pherobase: | View |
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): | HMDB32345 |
| FooDB: | FDB009641 |
| Export Tariff Code: | 2930.90.9190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| horseradish | FL | |
| mustard | FL | |
| radish | FL | |
| wasabi | FL |
Occurrence (nature, food, other): note
| brassica oleracea Search Trop Picture | |
| caper Search Trop Picture | |
| garlic Search Trop Picture | |
| garlic bulb Search Trop Picture |
Synonyms:
| iso | butyl mustard oil |
| iso | butylisothiocyanate |
| 2- | methyl propyl isothiocyanate |
| 2- | methylpropanisothiocyanate |
| 2- | methylpropyl isothiocyanate |
| propane, 1-isothiocyanato-2-methyl- | |
| propane,1-isothiocyanato-2-methyl- | |
| 1-iso | thiocyanato-2-methyl propane |
| 1-iso | thiocyanato-2-methyl-propane |
| 1-iso | thiocyanato-2-methylpropane |
| iso | thiocyanic acid isobutyl ester |
| iso | thiocyanic acid, isobutyl ester |