Identification

Namebutyl isothiocyanate
IUPAC1-isothiocyanatobutane
CAS Number592-82-5
EINECS209-770-4
FDA UNII4Y31800S6C
Molecular FormulaC5 H9 N S
Molecular Weight115.19873000
MDL NumberMFCD00004824
Nikkaji NumberJ33.546K
Beilstein0906839
CoE Number11488
XlogP32.90 (est)

Regulatory

JECFA Food Flavoring1561 butyl isothiocyanate
DG SANTE Food Flavourings12.107 butyl isothiocyanate
FEMA Number4082
FDANo 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 SDSView
European informationMost important hazard(s):
Oral/Parenteral ToxicityNot determined
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavoring agents
Recommendation for butyl isothiocyanate usage levels up tonot 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 Concern540 (μg/person/day)
baked goods2.00000
beverages(nonalcoholic)-
beverages(alcoholic)-
breakfast cereal-
cheese0.50000
chewing gum-
condiments / relishes0.50000
confectionery froastings-
egg products-
fats / oils1.00000
fish products-
frozen dairy-
fruit ices-
gelatins / puddings-
granulated sugar-
gravies1.00000
hard candy-
imitation dairy1.00000
instant coffee / tea-
jams / jellies-
meat products0.50000
milk products-
nut products-
other grains-
poultry-
processed fruits-
processed vegetables0.50000
reconstituted vegetables0.50000
seasonings / flavors5.00000
snack foods1.00000
soft candy-
soups0.50000
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...

View All Website 1-631-485-4226 account@bocsci.com

Penta International Corporation

Chemistry innovation

At Penta, our products and services help businesses do business better.

View All Website (973) 740-2300 lisaa@pentamfg.com

TCI AMERICA

Moving Your Chemistry Forward

We continuously strive to advance our technology.

View All Website 1-800-423-8616 Sales-US@TCIchemicals.com;

Potential Uses

FL garlic FL horseradish FL mustard FL radish FL wasabi

Natural Occurrence

cleome anomala horseradish plant

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.