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

isoamyl isothiocyanate
1-isothiocyanato-3-methylbutane

Supplier Sponsors

Name:1-isothiocyanato-3-methylbutane
CAS Number: 628-03-5Picture of molecule3D/inchi
FDA UNII:HLP916O2C9
Nikkaji Web:J95.715A
MDL:MFCD00060419
XlogP3-AA:3.30 (est)
Molecular Weight:129.22567000
Formula:C6 H11 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
JECFA Food Flavoring:1887 isoamyl isothiocyanate
FEMA Number:4423 isoamyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):628-03-5 ; ISOAMYL ISOTHIOCYANATE
 
Physical Properties:
Appearance:colorless to yellow clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.93900 to 0.94500 @ 25.00 °C.
Pounds per Gallon - (est).: 7.813 to 7.863
Refractive Index:1.49300 to 1.49900 @ 20.00 °C.
Boiling Point: 183.00 to 184.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.973000 mmHg @ 25.00 °C. (est)
Flash Point: 139.00 °F. TCC ( 59.44 °C. )
logP (o/w): 3.016 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 174.4 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
allyl isothiocyanate
amyl isothiocyanate
benzyl isothiocyanate
3-buten-1-yl isothiocyanate
butyl 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 Description:green
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
3-Methylbutyl isothiocyanate
Carbosynth
For experimental / research use only.
1-Isothiocyanato-3-methylbutane
Matrix Scientific
For experimental / research use only.
3-Methylbutyl isothiocyanate, 98%
Penta International
ISOAMYL ISOTHIOCYANATE
Santa Cruz Biotechnology
For experimental / research use only.
3-Methylbutyl isothiocyanate ≥98%
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 01/02 - Keep locked up and out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
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 isoamyl 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: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 2.0000010.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: 0.100000.50000
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.100000.50000
snack foods: 0.100000.50000
soft candy: --
soups: 0.100000.50000
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :79086
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
1-isothiocyanato-3-methylbutane
Chemidplus:0000628035
 
References:
 1-isothiocyanato-3-methylbutane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):79086
Pubchem (sid):135034030
 
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):HMDB32341
FooDB:FDB009635
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
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
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
alliaceous
alliaceous
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
3-
mercapto-2-pentanone
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
metallic
3-(
methyl thio) hexanol
FL/FR
musty
2-
methyl 5-(methyl thio) furan
FL/FR
shoyu pyrazine
FL/FR
onion
methyl propyl disulfide
FL
spicy
benzyl isothiocyanate
FL
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
FLradish
FLwasabi
 
Occurrence (nature, food, other):note
 raphanus sativus l. var. niger seed
Search Trop Picture
 
Synonyms:
 butane, 1-isothiocyanato-3-methyl-
 butane,1-isothiocyanato-3-methyl-
3-methyl butyl isothiocyanate
3-methylbutyl isothiocyanate
isopentyl isothiocyanate
1-isothiocyanato-3-methyl butane
1-isothiocyanato-3-methylbutane
isothiocyanic acid isopentyl ester
 

Articles:

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PubMed:Simple DNA extraction protocol for a 16S rDNA study of bacterial diversity in tropical landfarm soil used for bioremediation of oil waste.
PubMed:Rapid detection and differentiation of bovine herpesvirus 1 and 5 glycoprotein C gene in clinical specimens by multiplex-PCR.
PubMed:Quality of odor and olfactory lateralization processes in humans.
PubMed:PIG-B: a homemade monophasic cocktail for the extraction of RNA.
 
Notes:
Used as a food additive [EAFUS]
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