sec-butyl isothiocyanate
2-butylisothiocyanate
 
Notes:
None found
  • BOC Sciences
    • BOC Sciences
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      Product(s):
      4426-79-3 2-Butyl isothiocyanate
       
  • Penta International
    • Penta International Corporation
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      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.
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      Product(s):
      02-62855 2-BUTYL ISOTHIOCYANATE
       
  • TCI AMERICA
    • TCI AMERICA
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      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.
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      Product(s):
      I0481 sec-Butyl Isothiocyanate >98.0%(GC)
       
Synonyms   Articles   Notes   Search
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)
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)
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
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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
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Organoleptic Properties:
 
Odor Type: green
 
 green  
Odor Description:
at 0.01 % in propylene glycol. 
green
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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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)
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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
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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 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: --
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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
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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
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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
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Potential Blenders and core components note
 
For Odor
alliaceous
 dibutyl sulfideFL/FR
floral
2-phenyl-2-pentenalFL/FR
fruity
 furfuryl acetateFL/FR
 hexyl (E)-tiglateFL/FR
green
(Z)-leaf acetalFL/FR
1-penten-3-olFL/FR
musty
 cocoa butenalFL/FR
nutty
 shoyu pyrazineFL/FR
2,4,5-trimethyl oxazoleFL/FR
spicy
 ethyl vinyl ketoneFL/FR
 cassis pentanoneFL/FR
 dimethyl sulfideFL/FR
 methyl 3-(methyl thio) propionateFL/FR
2-methyl 5-(methyl thio) furanFL/FR
3-(methyl thio) hexanolFL/FR
2-phenethyl isothiocyanateFL/FR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
 allyl alcoholFL
isobutyl mercaptanFL
 ethyl isothiocyanateFL
3-hydroxypyruvic acidFL
 methyl isothiocyanateFL
4-methyl thiobutyl isothiocyanateFL
6-methyl thiohexyl isothiocyanateFL
5-methyl thiopentyl isothiocyanateFL
4-pentenyl isothiocyanateFL
2-phenethyl isothiocyanateFL/FR
acetic
 formic acidFL
alliaceous
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
3-mercapto-2-pentanoneFL
2-methyl thioacetaldehydeFL
isopropyl isothiocyanateFL
burnt
 methyl phenyl disulfideFL
2,4,5-trimethyl oxazoleFL/FR
estery
 furfuryl acetateFL/FR
green
 cassis pentanoneFL/FR
 cocoa butenalFL/FR
 dibutyl sulfideFL/FR
2-furyl acetoneFL
 hexyl (E)-tiglateFL/FR
(Z)-leaf acetalFL/FR
1-penten-3-olFL/FR
2-phenyl-2-pentenalFL/FR
meaty
2-methyl 3-(methyl thio) furanFL
metallic
3-(methyl thio) hexanolFL/FR
mustard
 allyl isothiocyanateFL
musty
2-methyl 5-(methyl thio) furanFL/FR
 shoyu pyrazineFL/FR
onion
 methyl propyl disulfideFL
spicy
 benzyl isothiocyanateFL
 ethyl vinyl ketoneFL/FR
sulfurous
 allyl sulfideFL
 dimethyl sulfideFL/FR
 furfuryl methyl sulfideFL
1-(methyl thio)-2-butanoneFL
vegetable
 methyl 3-(methyl thio) propionateFL/FR
2-octen-4-oneFL/FR
 radish isothiocyanateFL
 
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Potential Uses:
 horseradishFL
 mustardFL
 radishFL
 wasabiFL
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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
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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
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