EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

butyl isothiocyanate
1-isothiocyanatobutane

Supplier Sponsors

Name:1-isothiocyanatobutane
CAS Number: 592-82-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:209-770-4
FDA UNII:4Y31800S6C
Nikkaji Web:J33.546K
Beilstein Number:0906839
MDL:MFCD00004824
CoE Number:11488
XlogP3:2.90 (est)
Molecular Weight:115.19873000
Formula:C5 H9 N S
BioActivity Summary:listing
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:1561 butyl isothiocyanate
FLAVIS Number:12.107 (Old)
DG SANTE Food Flavourings:12.107 butyl isothiocyanate
FEMA Number:4082 butyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 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
Boiling Point: 70.00 to 71.00 °C. @ 35.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:2.550000 mm/Hg @ 25.00 °C.
Flash Point: 151.00 °F. TCC ( 66.11 °C. )
logP (o/w): 2.920
Soluble in:
 alcohol
 oils
 propylene glycol
 water, 335.1 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
allyl isothiocyanate
amyl isothiocyanate
isoamyl isothiocyanate
benzyl isothiocyanate
3-buten-1-yl 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 Type: sulfurous
Odor Strength:very high ,
recommend smelling in a 0.01 % solution or less
sulfurous pungent green
Odor Description:at 0.01 % in propylene glycol. sulfury pungent green
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Butyl Isothiocyanate
Matrix Scientific
For experimental / research use only.
Butyl isothiocyanate, 99%
Penta International
BUTYL ISOTHIOCYANATE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
Butyl isothiocyanate
Sigma-Aldrich: Aldrich
For experimental / research use only.
Butyl Isothiocyanate 99%
TCI AMERICA
For experimental / research use only.
Butyl Isothiocyanate >98.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
C - Corrosive.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 34 - Causes burns.
R 42 - May cause sensitisation by inhalation.
S 01/02 - Keep locked up and out of the reach of children.
S 23 - Do not breath vapour.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37 - Wear suitable protective clothing and gloves.
S 39 - Wear eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
 
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 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)
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: 22
 average usual ppmaverage maximum ppm
baked goods: 2.0000020.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: 0.500005.00000
chewing gum: --
condiments / relishes: 0.500005.00000
confectionery froastings: --
egg products: --
fats / oils: 1.0000010.00000
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 1.0000010.00000
hard candy: --
imitation dairy: 1.0000010.00000
instant coffee / tea: --
jams / jellies: --
meat products: 0.500005.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 0.500005.00000
reconstituted vegetables: 0.500005.00000
seasonings / flavors: 5.0000050.00000
snack foods: 1.0000010.00000
soft candy: --
soups: 0.500005.00000
sugar substitutes: --
sweet sauces: --
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.400002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.200001.00000
Edible ices, including sherbet and sorbet (03.0): 0.400002.00000
Processed fruit (04.1): 0.300001.50000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.400002.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.200001.00000
Bakery wares (07.0): 0.400002.00000
Meat and meat products, including poultry and game (08.0): 0.100000.40000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.400000.40000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.200001.00000
Foodstuffs intended for particular nutritional uses (13.0): 0.400002.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.400002.00000
Ready-to-eat savouries (15.0): 1.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.200001.00000
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 85: Consideration of miscellaneous nitrogen-containing substances evaluated by JECFA (65th meeting)[1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 38 (FGE.38)[1] 3-Butenyl isothiocyanate - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

EPI System: View
Cancer Citations:Search
Env. Mutagen Info. Center:Search
EPA Substance Registry Services (TSCA):592-82-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11613
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1693
WGK Germany:3
1-isothiocyanatobutane
Chemidplus:0000592825
RTECS:NX8420500 for cas# 592-82-5
 
References:
 1-isothiocyanatobutane
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:592-82-5
Pubchem (cid):11613
Pubchem (sid):134977660
Flavornet:592-82-5
Pherobase:View
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31328
FooDB:FDB003390
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
aldehydic
iso
butyraldehyde
FL/FR
sulfurous
cassis pentanone
FL/FR
lychee mercaptan acetate
FL/FR
mango thiol
FL/FR
2-
phenethyl isothiocyanate
FL/FR
tropical
cis-
galbanum oxathiane
FL/FR
For Flavor
No flavor group found for these
ethyl 2-(methyl thio) acetate
FL
2-
methyl-5-methoxythiazole
FL
2-
phenethyl isothiocyanate
FL/FR
aldehydic
aldehydic
iso
butyraldehyde
FL/FR
alliaceous
dipropyl trisulfide
FL
truffle sulfide
FL
green
cassis pentanone
FL/FR
cis-
galbanum oxathiane
FL/FR
juicy
lychee mercaptan acetate
FL/FR
onion
propyl thioacetate
FL
sulfurous
diallyl trisulfide
FL
mango thiol
FL/FR
vegetable
potato butyraldehyde
FL
 
Potential Uses:
FLgarlic
FLhorseradish
FLmustard
 radish
FLwasabi
 
Occurrence (nature, food, other):note
 cleome anomala
Search Trop Picture
 horseradish plant
Search Trop Picture
 
Synonyms:
 butane, 1-isothiocyanato-
 butanisothiocyanate
1-butyl isothiocyanate
N-butyl isothiocyanate
 butyl mustard oil
N-butyl mustard oil
 butylisothiocyanate
N-butylisothiocyanate
1-isothiocyanatobutane
isothiocyanic acid butyl ester
isothiocyanic acid, butyl ester
 

Articles:

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.
 
Notes:
Volatile constituent of cabbage and other crucifers arising from enzymic hydrolysis of Butyl glucosinolate LBB59-Y
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