butyl isothiocyanate
1-isothiocyanatobutane
Identification
| Name | butyl isothiocyanate |
| IUPAC | 1-isothiocyanatobutane |
| CAS Number | 592-82-5 |
| EINECS | 209-770-4 |
| FDA UNII | 4Y31800S6C |
| Molecular Formula | C5 H9 N S |
| Molecular Weight | 115.19873000 |
| MDL Number | MFCD00004824 |
| Nikkaji Number | J33.546K |
| Beilstein | 0906839 |
| CoE Number | 11488 |
| XlogP3 | 2.90 (est) |
Regulatory
| JECFA Food Flavoring | 1561 butyl isothiocyanate |
| DG SANTE Food Flavourings | 12.107 butyl isothiocyanate |
| FEMA Number | 4082 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 592-82-5 ; BUTYL ISOTHIOCYANATE |
Physical Properties
| Appearance | pale yellow to yellow clear liquid (est) |
| Assay | 98.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.95800 to 0.96400 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.972 to 8.021 |
| Refractive Index | 1.99300 to 1.50400 @ 20.00 °C. |
| Boiling Point | 168.00 °C. @ 760.00 mm Hg, 70.00 to 71.00 °C. @ 35.00 mm Hg |
| Acid Value | 1.00 max. KOH/g |
| Vapor Pressure | 2.550000 mmHg @ 25.00 °C. |
| Flash Point | 151.00 °F. TCC ( 66.11 °C. ) |
| logP (o/w) | 2.920 |
| Soluble in | alcohol |
| Insoluble in | water |
| Similar Items | note |
Organoleptic Properties
| Odor Description | at 0.01 % in propylene glycol. |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | Not determined |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for butyl isothiocyanate usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.0012 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) | ND (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 96 (μg/person/day) |
| Threshold of Concern | 540 (μg/person/day) |
| baked goods | 2.00000 |
| beverages(nonalcoholic) | - |
| beverages(alcoholic) | - |
| breakfast cereal | - |
| cheese | 0.50000 |
| chewing gum | - |
| condiments / relishes | 0.50000 |
| confectionery froastings | - |
| egg products | - |
| fats / oils | 1.00000 |
| fish products | - |
| frozen dairy | - |
| fruit ices | - |
| gelatins / puddings | - |
| granulated sugar | - |
| gravies | 1.00000 |
| hard candy | - |
| imitation dairy | 1.00000 |
| instant coffee / tea | - |
| jams / jellies | - |
| meat products | 0.50000 |
| milk products | - |
| nut products | - |
| other grains | - |
| poultry | - |
| processed fruits | - |
| processed vegetables | 0.50000 |
| reconstituted vegetables | 0.50000 |
| seasonings / flavors | 5.00000 |
| snack foods | 1.00000 |
| soft candy | - |
| soups | 0.50000 |
| sugar substitutes | - |
| sweet sauces | - |
| Dairy products, excluding products of category 02.0 (01.0) | 0.40000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 0.20000 |
| Edible ices, including sherbet and sorbet (03.0) | 0.40000 |
| Processed fruit (04.1) | 0.30000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 0.40000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 0.20000 |
| Bakery wares (07.0) | 0.40000 |
| Meat and meat products, including poultry and game (08.0) | 0.10000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 0.40000 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 0.20000 |
| Foodstuffs intended for particular nutritional uses (13.0) | 0.40000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | - |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 0.40000 |
| Ready-to-eat savouries (15.0) | 1.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 0.20000 |
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 Molecul...
Penta International Corporation
Chemistry innovation
At Penta, our products and services help businesses do business better.
Potential Uses
Natural Occurrence
Synonyms
butane, 1-isothiocyanato-
butanisothiocyanate
1-
butyl isothiocyanate
N-
butyl isothiocyanate
butyl mustard oil
N-
butyl mustard oil
butylisothiocyanate
N-
butylisothiocyanate
1-iso
thiocyanatobutane
iso
thiocyanic acid butyl ester
iso
thiocyanic acid, butyl ester
Info:
miscellaneous nitrogen derivatives
PubMed:
Programmed functionalization of SURMOFs via liquid phase heteroepitaxial growth and post-synthetic modification.
PubMed:
Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori.
PubMed:
Enhanced in vitro biological activity of synthetic 2-(2-pyridyl) ethyl isothiocyanate compared to natural 4-(methylsulfinyl) butyl isothiocyanate.
PubMed:
Fixation of carbon dioxide and related small molecules by a bifunctional frustrated pyrazolylborane Lewis pair.
PubMed:
Allyl isothiocyanate as a potential inducer of paraoxonase-1--studies in cultured hepatocytes and in mice.
PubMed:
Phytochemical analysis and antimicrobial activity of Cardaria draba (L.) Desv. volatiles.
PubMed:
Allyl-, butyl- and phenylethyl-isothiocyanate activate Nrf2 in cultured fibroblasts.
PubMed:
Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity.
PubMed:
Hexane extract of Raphanus sativus L. roots inhibits cell proliferation and induces apoptosis in human cancer cells by modulating genes related to apoptotic pathway.
PubMed:
Semiquantitative analysis of 3-butenyl isothiocyanate to monitor an off-flavor in mustard seeds and glycosinolates screening for origin identification.
PubMed:
Acaricidal constituents isolated from Sinapis alba L. seeds and structure-activity relationships.
PubMed:
Chemical Investigation of Some Capparis Species Growing in Egypt and their Antioxidant Activity.
PubMed:
Effects of eleven isothiocyanates on P450 2A6- and 2A13-catalyzed coumarin 7-hydroxylation.
PubMed:
Evaluation of the antimicrobial effects of several isothiocyanates on Helicobacter pylori.
PubMed:
Spectral studies of tert-butyl isothiocyanate-inactivated P450 2E1.
PubMed:
Antimicrobial components of some cruciferae plants (Diplotaxis harra Forsk. and Erucaria microcarpa Boiss.)
PubMed:
Confirmation of domoic acid in shellfish using butyl isothiocyanate and reversed-phase liquid chromatography.
PubMed:
Structure-activity relationships for inhibition of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone lung tumorigenesis by arylalkyl isothiocyanates in A/J mice.
PubMed:
Synthesis and anti-inflammatory and analgesic activities of 2,4-di-n-butyl-3,5-diarylimino-1,2,4-thiadiazolidines.
PubMed:
Effects of alkyl chain length on the inhibition of NNK-induced lung neoplasia in A/J mice by arylalkyl isothiocyanates.
PubMed:
Determination of N-acetyl-S-(N-alkylthiocarbamoyl)-L-cysteine, a principal metabolite of alkyl isothiocyanates, in rat urine.
PubMed:
Metabolism of some naturally occurring isothiocyanates in the rat.