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

sec-butyl isothiocyanate
2-butylisothiocyanate

Supplier Sponsors

Name:2-isothiocyanatobutane
CAS Number: 4426-79-3Picture of molecule3D/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)
Name:(2R)-2-isothiocyanatobutane
CAS Number: 4426-79-3 (R)Picture of molecule3D/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)
Name:(2S)-2-isothiocyanatobutane
CAS Number: 4426-79-3 (S)Picture of molecule3D/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
Odor Strength:high ,
recommend smelling in a 0.01 % solution or less
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
 average usual ppmaverage maximum ppm
baked goods: 2.0000020.00000
beverages(nonalcoholic): 1.0000010.00000
beverages(alcoholic): 1.0000010.00000
breakfast cereal: --
cheese: 0.500005.00000
chewing gum: 5.0000050.00000
condiments / relishes: 15.0000080.00000
confectionery froastings: --
egg products: --
fats / oils: 1.0000010.00000
fish products: 1.000005.00000
frozen dairy: 1.000005.00000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 1.0000010.00000
hard candy: 2.0000020.00000
imitation dairy: 1.0000010.00000
instant coffee / tea: --
jams / jellies: --
meat products: 0.500005.00000
milk products: --
nut products: 0.500005.00000
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: 2.0000020.00000
soups: 0.500005.00000
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
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 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 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
For Odor
alliaceous
dibutyl sulfide
FL/FR
floral
2-
phenyl-2-pentenal
FL/FR
fruity
furfuryl acetate
FL/FR
hexyl (E)-tiglate
FL/FR
green
(Z)-
leaf acetal
FL/FR
1-
penten-3-ol
FL/FR
musty
cocoa butenal
FL/FR
nutty
shoyu pyrazine
FL/FR
2,4,5-
trimethyl oxazole
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
cassis pentanone
FL/FR
dimethyl sulfide
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
3-(
methyl thio) hexanol
FL/FR
2-
phenethyl isothiocyanate
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
allyl alcohol
FL
iso
butyl mercaptan
FL
ethyl isothiocyanate
FL
3-
hydroxypyruvic acid
FL
methyl isothiocyanate
FL
4-
methyl thiobutyl isothiocyanate
FL
6-
methyl thiohexyl isothiocyanate
FL
5-
methyl thiopentyl isothiocyanate
FL
4-
pentenyl isothiocyanate
FL
2-
phenethyl isothiocyanate
FL/FR
acetic
acetic
formic acid
FL
alliaceous
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
3-
mercapto-2-pentanone
FL
2-
methyl thioacetaldehyde
FL
iso
propyl isothiocyanate
FL
burnt
methyl phenyl disulfide
FL
2,4,5-
trimethyl oxazole
FL/FR
estery
furfuryl acetate
FL/FR
green
cassis pentanone
FL/FR
cocoa butenal
FL/FR
dibutyl sulfide
FL/FR
2-
furyl acetone
FL
hexyl (E)-tiglate
FL/FR
(Z)-
leaf acetal
FL/FR
1-
penten-3-ol
FL/FR
2-
phenyl-2-pentenal
FL/FR
meaty
2-
methyl 3-(methyl thio) furan
FL
metallic
3-(
methyl thio) hexanol
FL/FR
mustard
allyl isothiocyanate
FL
musty
2-
methyl 5-(methyl thio) furan
FL/FR
shoyu pyrazine
FL/FR
onion
methyl propyl disulfide
FL
spicy
benzyl isothiocyanate
FL
ethyl vinyl ketone
FL/FR
sulfurous
allyl sulfide
FL
dimethyl sulfide
FL/FR
furfuryl methyl sulfide
FL
1-(
methyl thio)-2-butanone
FL
vegetable
methyl 3-(methyl thio) propionate
FL/FR
2-
octen-4-one
FL/FR
radish isothiocyanate
FL
 
Potential Uses:
FLhorseradish
FLmustard
FLradish
FLwasabi
 
Occurrence (nature, food, other):note
 brassica rapa
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 broccoli asparagus broccoli plant
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 broccoli asparagus broccoli seed
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 brussel sprout seed
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 cabbage seed
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 cardamine amara
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 horseradish seed
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 lepidium latifolium
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 sisymbrium loeselii
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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-isothiocyanato-butane
2-isothiocyanatobutane
isothiocyanic acid 2-butyl ester
isothiocyanic acid sec-butyl ester
isothiocyanic acid, sec-butyl ester
 
 
Notes:
None found
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