4-pentenyl isothiocyanate, 18060-79-2

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CODE155174 CODE155174
Product(s):
18060-79-2 isoThiocyanic Acid 4-penten-1-yl Ester

Penta International Corporation

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CODE155174 CODE155174
Product(s):
16-10910 4-PENTENYL ISOTHIOCYANATE

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CODE155174 CODE155174
Product(s):
I0444 4-Penten-1-yl Isothiocyanate >95.0%(GC)
SDS

Name:	5-isothiocyanatopent-1-ene
CAS Number:	18060-79-2	3D/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, Edge 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:	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

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)

sds

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 ppm	average maximum ppm
baked goods:		-	-
beverages(nonalcoholic):		1.00000	10.00000
beverages(alcoholic):		1.00000	10.00000
breakfast cereal:		-	-
cheese:		0.50000	5.00000
chewing gum:		5.00000	50.00000
condiments / relishes:		100.00000	700.00000
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	-
fruit ices:		-	-
gelatins / puddings:		-	-
granulated sugar:		-	-
gravies:		-	-
hard candy:		3.00000	30.00000
imitation dairy:		-	-
instant coffee / tea:		-	-
jams / jellies:		-	-
meat products:		-	-
milk products:		-	-
nut products:		0.50000	5.00000
other grains:		0.50000	2.50000
poultry:		-	-
processed fruits:		-	-
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		10.00000	100.00000
snack foods:		2.00000	20.00000
soft candy:		3.00000	30.00000
soups:		0.50000	5.00000
sugar substitutes:		-	-
sweet sauces:		-	-

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 :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 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
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

penten-3-ol
FL/FR

spicy

ethyl vinyl ketone
FL/FR

sulfurous

methyl 5-(methyl thio) furan
FL/FR

phenethyl isothiocyanate
FL/FR

For Flavor

No flavor group found for these

allyl alcohol
FL

iso

butyl mercaptan
FL

phenethyl isothiocyanate
FL/FR

alliaceous

benzyl mercaptan
FL

cyclopentyl mercaptan
FL

mercapto-2-pentanone
FL

methyl thioacetaldehyde
FL

estery

furfuryl acetate
FL/FR

green

penten-3-ol
FL/FR

musty

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:

wasabi

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-iso	thiocyanatopent-1-ene
iso	thiocyanic acid 4-penten-1-yl ester
iso	thiocyanic acid pent-4-enyl ester
5-iso	thiocyano-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

4-pentenyl isothiocyanate 5-isothiocyanatopent-1-ene

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Articles:

4-pentenyl isothiocyanate
5-isothiocyanatopent-1-ene