Articles:
1-isothiocyanato-3-methylbutane
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): 628-03-5 3-Methylbutyl 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): 09-25750 ISOAMYL ISOTHIOCYANATE
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| CAS Number: | 628-03-5 |  3D/inchi
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| FDA UNII: | HLP916O2C9 | |
| Nikkaji Web: | J95.715A | |
| MDL: | MFCD00060419 | |
| XlogP3-AA: | 3.30 (est) | |
| Molecular Weight: | 129.22567000 | |
| Formula: | C6 H11 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: | 1887 isoamyl isothiocyanate |
| FEMA Number: | 4423 isoamyl isothiocyanate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 628-03-5 ; ISOAMYL ISOTHIOCYANATE |
Physical Properties:
| Appearance: | colorless to yellow clear liquid (est) |
| Assay: | 98.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.93900 to 0.94500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.813 to 7.863 |
| Refractive Index: | 1.49300 to 1.49900 @ 20.00 °C. |
| Boiling Point: | 183.00 to 184.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.973000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 139.00 °F. TCC ( 59.44 °C. ) |
| logP (o/w): | 3.016 (est) |
| Soluble in: | |
| alcohol | |
| water, very slightly | |
| water, 174.4 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Similar Items: note | |
| allyl isothiocyanate | |
| amyl isothiocyanate | |
| benzyl isothiocyanate | |
| 3-buten-1-yl isothiocyanate | |
| butyl isothiocyanate | |
| isobutyl 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. |
| 3-Methylbutyl isothiocyanate |
| Carbosynth |
| For experimental / research use only. |
| 1-Isothiocyanato-3-methylbutane |
| Matrix Scientific |
| For experimental / research use only. |
| 3-Methylbutyl isothiocyanate, 98% |
| Penta International |
| ISOAMYL ISOTHIOCYANATE |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 3-Methylbutyl isothiocyanate ≥98% |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
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R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 01/02 - Keep locked up and out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 23 - Do not breath vapour. 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. | |
| 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 isoamyl 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): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | 2.00000 | 10.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | 0.10000 | 0.50000 | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 0.10000 | 0.50000 | |
| snack foods: | 0.10000 | 0.50000 | |
| soft candy: | - | - | |
| soups: | 0.10000 | 0.50000 | |
| 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 : | 79086 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| 1-isothiocyanato-3-methylbutane | |
| Chemidplus: | 0000628035 |
References:
| 1-isothiocyanato-3-methylbutane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 79086 |
| Pubchem (sid): | 135034030 |
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): | HMDB32341 |
| FooDB: | FDB009635 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| horseradish | FL | |
| radish | FL | |
| wasabi | FL |
Occurrence (nature, food, other): note
| raphanus sativus l. var. niger seed Search Trop Picture |
Synonyms:
| butane, 1-isothiocyanato-3-methyl- | |
| butane,1-isothiocyanato-3-methyl- | |
| 3- | methyl butyl isothiocyanate |
| 3- | methylbutyl isothiocyanate |
| iso | pentyl isothiocyanate |
| 1-iso | thiocyanato-3-methyl butane |
| 1-iso | thiocyanato-3-methylbutane |
| iso | thiocyanic acid isopentyl ester |