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

4-pentenyl isothiocyanate
5-isothiocyanatopent-1-ene

Supplier Sponsors

Name:5-isothiocyanatopent-1-ene
CAS Number: 18060-79-2Picture of molecule3D/inchi
FDA UNII:HL8X1CRR9B
Nikkaji Web:J45.901A
MDL:MFCD00191527
XlogP3-AA:3.10 (est)
Molecular Weight:127.20973000
Formula:C6 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
JECFA Food Flavoring:1893 4-pentenyl isothiocyanate
FEMA Number:4427 4-pentenyl isothiocyanate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):18060-79-2 ; 4-PENTENYL ISOTHIOCYANATE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.97000 to 0.97600 @ 20.00 °C.
Pounds per Gallon - (est).: 8.081 to 8.131
Refractive Index:1.51300 to 1.51900 @ 20.00 °C.
Boiling Point: 182.00 to 183.00 °C. @ 760.00 mm Hg
Boiling Point: 57.00 to 58.00 °C. @ 3.00 mm Hg
Vapor Pressure:1.087000 mmHg @ 25.00 °C. (est)
Flash Point: 136.00 °F. TCC ( 57.78 °C. )
logP (o/w): 3.014 (est)
Soluble in:
 alcohol
 water, 160 mg/L @ 20 °C (exp)
Insoluble in:
 water
Similar Items:note
allyl isothiocyanate
amyl isothiocyanate
isoamyl 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
2-phenethyl isothiocyanate
isopropyl isothiocyanate
radish isothiocyanate
 
Organoleptic Properties:
Odor Type: mustard
Odor Strength:very high ,
recommend smelling in a 0.01 % solution or less
mustard horseradish
Odor Description:at 0.01 % in propylene glycol. mustard horseradish
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
isoThiocyanic Acid 4-penten-1-yl Ester
Parchem
4-pentenyl isothiocyanate
Penta International
4-PENTENYL ISOTHIOCYANATE
Santa Cruz Biotechnology
For experimental / research use only.
4-Penten-1-yl Isothiocyanate
TCI AMERICA
For experimental / research use only.
4-Penten-1-yl Isothiocyanate >95.0%(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 4-pentenyl 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: --
beverages(nonalcoholic): 1.0000010.00000
beverages(alcoholic): 1.0000010.00000
breakfast cereal: --
cheese: 0.500005.00000
chewing gum: 5.0000050.00000
condiments / relishes: 100.00000700.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 3.0000030.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: 0.500005.00000
other grains: 0.500002.50000
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 10.00000100.00000
snack foods: 2.0000020.00000
soft candy: 3.0000030.00000
soups: 0.500005.00000
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
Env. Mutagen Info. Center:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :87436
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1992
WGK Germany:3
5-isothiocyanatopent-1-ene
Chemidplus:0018060792
 
References:
 5-isothiocyanatopent-1-ene
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):87436
Pubchem (sid):135044658
Flavornet:18060-79-2
 
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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB34300
FooDB:FDB012643
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
fruity
furfuryl acetate
FL/FR
green
1-
penten-3-ol
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
2-
methyl 5-(methyl thio) furan
FL/FR
2-
phenethyl isothiocyanate
FL/FR
For Flavor
No flavor group found for these
allyl alcohol
FL
iso
butyl mercaptan
FL
2-
phenethyl isothiocyanate
FL/FR
alliaceous
alliaceous
benzyl mercaptan
FL
cyclopentyl mercaptan
FL
3-
mercapto-2-pentanone
FL
2-
methyl thioacetaldehyde
FL
estery
furfuryl acetate
FL/FR
green
1-
penten-3-ol
FL/FR
musty
2-
methyl 5-(methyl thio) furan
FL/FR
onion
methyl propyl disulfide
FL
spicy
ethyl vinyl ketone
FL/FR
sulfurous
allyl sulfide
FL
furfuryl methyl sulfide
FL
vegetable
radish isothiocyanate
FL
 
Potential Uses:
FLwasabi
 
Occurrence (nature, food, other):note
 cabbage leaf
Search Trop Picture
 horseradish root
Search Trop Picture
 mustard brown mustard
Search Trop Picture
 mustard field mustard
Search Trop Picture
 mustard oil
Search PMC Picture
 rugula herb
Search Trop Picture
 wasabi plant
Search Trop Picture
 
Synonyms:
4-penten-1-yl isothiocyanate
1-pentene, 5-isothiocyanato-
1-pentene,5-isothiocyanato-
4-pentenyl ester isothiocyanic acid
5-isothiocyanatopent-1-ene
isothiocyanic acid 4-penten-1-yl ester
isothiocyanic acid pent-4-enyl ester
5-isothiocyano-1-pentene
 

Articles:

PubMed:Evaluation of antibacterial activity of 3-butenyl, 4-pentenyl, 2-phenylethyl, and benzyl isothiocyanate in Brassica vegetables.
PubMed:Male Phyllotreta striolata (F.) produce an aggregation pheromone: identification of male-specific compounds and interaction with host plant volatiles.
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:Chemical Investigation of Some Capparis Species Growing in Egypt and their Antioxidant Activity.
PubMed:Behavioral and electrophysiological responses of Aphids to host and nonhost plant volatiles.
PubMed:[Isothiocyanate and vinyl thio-oxazolidone contents of rape seeds and rape seed oil].
 
Notes:
Mustard oil from rape (Brassica napus), brown mustard (Brassica juncea) and other crucifers. Formed from 4-Pentenyl glucosinolate LBB30-J
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