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2-butylisothiocyanate
Notes:
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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): 4426-79-3 2-Butyl 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): 02-62855 2-BUTYL 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): I0481 sec-Butyl Isothiocyanate >98.0%(GC)
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| CAS Number: | 4426-79-3 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 224-609-8 | |
| FDA UNII: | 126JI237AW | |
| Nikkaji Web: | J101.009C | |
| MDL: | MFCD00041108 | |
| XlogP3: | 2.80 (est) | |
| Molecular Weight: | 115.19873000 | |
| Formula: | C5 H9 N S | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 4426-79-3 (R) |  3D/inchi
|
| Nikkaji Web: | J57.207A | |
| XlogP3: | 2.80 (est) | |
| Molecular Weight: | 115.19873000 | |
| Formula: | C5 H9 N S | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 4426-79-3 (S) |  3D/inchi
|
| Nikkaji Web: | J57.206C | |
| 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: | 1890 2-butyl isothiocyanate |
| FEMA Number: | 4419 2-butylisothiocyanate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 4426-79-3 ; 2-BUTYLISOTHIOCYANATE |
Physical Properties:
| Appearance: | colorless to yellow clear liquid (est) |
| Assay: | 97.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.93800 to 0.94600 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.805 to 7.872 |
| Refractive Index: | 1.49000 to 1.49700 @ 20.00 °C. |
| Boiling Point: | 159.00 to 160.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 3.240000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 111.00 °F. TCC ( 43.89 °C. ) |
| logP (o/w): | 2.810 |
| Soluble in: | |
| alcohol | |
| water, 416 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 | |
| isobutyl 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 Type: green | |
| green | |
| Odor Description: at 0.01 % in propylene glycol. | green |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| Butane,2-isothiocyanato- |
| BOC Sciences |
| For experimental / research use only. |
| 2-Butyl isothiocyanate |
| Matrix Scientific |
| For experimental / research use only. |
| 2-Butyl isothiocyanate, 98% |
| Penta International |
| 2-BUTYL ISOTHIOCYANATE |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 2-Butyl isothiocyanate |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 2-isoThiocyanatobutane |
| TCI AMERICA |
| For experimental / research use only. |
| sec-Butyl Isothiocyanate >98.0%(GC) |
Safety Information:
| Preferred SDS: View | |
| 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 sec-butyl 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: | 2.00000 | 20.00000 | |
| beverages(nonalcoholic): | 1.00000 | 10.00000 | |
| beverages(alcoholic): | 1.00000 | 10.00000 | |
| breakfast cereal: | - | - | |
| cheese: | 0.50000 | 5.00000 | |
| chewing gum: | 5.00000 | 50.00000 | |
| condiments / relishes: | 15.00000 | 80.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | 1.00000 | 10.00000 | |
| fish products: | 1.00000 | 5.00000 | |
| frozen dairy: | 1.00000 | 5.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | 1.00000 | 10.00000 | |
| hard candy: | 2.00000 | 20.00000 | |
| imitation dairy: | 1.00000 | 10.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.50000 | 5.00000 | |
| milk products: | - | - | |
| nut products: | 0.50000 | 5.00000 | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | 0.50000 | 5.00000 | |
| reconstituted vegetables: | 0.50000 | 5.00000 | |
| seasonings / flavors: | 5.00000 | 50.00000 | |
| snack foods: | 1.00000 | 10.00000 | |
| soft candy: | 2.00000 | 20.00000 | |
| 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 : | 78151 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WISER: | UN 1760 |
| WGK Germany: | 3 |
| 2-isothiocyanatobutane | |
| Chemidplus: | 0004426793 |
| (2R)-2-isothiocyanatobutane | |
| (2S)-2-isothiocyanatobutane |
References:
| 2-isothiocyanatobutane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 78151 |
| Pubchem (sid): | 135034754 |
| Pherobase: | View |
| (2R)-2-isothiocyanatobutane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 5399110 |
| Pubchem (sid): | 39411046 |
| (2S)-2-isothiocyanatobutane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 737359 |
| Pubchem (sid): | 35413223 |
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): | Search |
| FooDB: | FDB009045 |
| 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 rapa Search Trop Picture | |
| broccoli asparagus broccoli plant Search Trop Picture | |
| broccoli asparagus broccoli seed Search Trop Picture | |
| brussel sprout seed Search Trop Picture | |
| cabbage seed Search Trop Picture | |
| cardamine amara Search Trop Picture | |
| horseradish seed Search Trop Picture | |
| lepidium latifolium Search Trop Picture | |
| sisymbrium loeselii Search Trop Picture |
Synonyms:
| butan-2-isothiocyanate | |
| butane, 2-isothiocyanato- | |
| butane,2-isothiocyanato- | |
| 2- | butyl isothiocyanate |
| 2- | butylisothiocyanate |
| sec- | butylisothiocyanate |
| 1- | methyl propyl isothiocyanate |
| 1- | methylpropyl isothiocyanate |
| 2-iso | thiocyanato-butane |
| 2-iso | thiocyanatobutane |
| iso | thiocyanic acid 2-butyl ester |
| iso | thiocyanic acid sec-butyl ester |
| iso | thiocyanic acid, sec-butyl ester |