butyl isothiocyanate 592-82-5

butyl isothiocyanate

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IUPAC name :

1-isothiocyanatobutane

InChI :

InChI=1/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

InChIKey :

LIMQQADUEULBSO-UHFFFAOYAZ

SMILES :

CCCCN=C=S

cas number :	592-82-5
(EINECS) number :	209-770-4
beilstein number :	0906839
fema number :	4082
coe number :	11488
jecfa number :	1561
fl. number :	12.107
molar refractivity :	35.77 ± 0.5 cm3
parachor :	288.4 ± 8.0 cm3
index of refraction :	1.484 ± 0.05
surface tension :	28.2 ± 7.0 dyne/cm
density :	0.92 ± 0.1 g/cm3
polarizability :	14.18 ± 0.5 10-24cm3
XlogP :	3.10
XlogP3 :	2.90
molecular weight :	115.1966600 (IUPAC)
formula :	C5 H9 N S
BioActivity Analysis :	449712
pherobase floral:	view
NMR Predictor :	Predict

export tariff code :

2930.90.5050

fda reg :

unspecified

Suppliers :

Nanjing :

1-Butyl isothiocyanate
orders in chinese.

Penta :

butyl isothiocyanate

Pfaltz & Bauer :

Butyl Isothiocyanate
97%

SAFC Global® :

Butyl isothiocyanate
≥98.5%

TCI AMERICA :

Butyl Isothiocyanate
>98.0%(GC)

organoleptics :

odor type :

sulfurous

odor strength :

very high ,
recommend smelling in a 0.01 % solution or less

odor description:
at 0.01 % in propylene glycol.

sulfury pungent green

properties :

appearence :

pale yellow to yellow clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.95800 to 0.96400 @ 25.00 °C.

pounds per gallon - calc. :

7.972 to 8.021

refractive index :

1.99300 to 1.50400 @ 20.00 °C.

boiling point :

167.00 to 168.00 °C. @ 760.00 mm Hg

boiling point :

70.00 to 71.00 °C. @ 35.00 mm Hg

acid value :

1.00 max. KOH/g

vapor pressure :

2.55000 mm/Hg @ 25.00 °C.

flash point :

151.00 °F. TCC ( 66.11 °C. )

logP (o/w) :

2.53

safety :

most important hazard(s) :

C - Corrosive.

R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 34 - Causes burns.
R 42 - May cause sensitisation by inhalation.
S 01/02 - Keep locked up and out of the reach of children.
S 23 - Do not breath vapour.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37 - Wear suitable protective clothing and gloves.
S 39 - Wear eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Category :

flavoring agents

Maximised Survey-derived Daily Intakes (MSDI-EU) :

0.0012 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

ND (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

96 (μg/person/day)

Threshold of concern :

540 (μg/person/day)

recommendation for butyl isothiocyanate fragrance 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 on the "LIBRARY" link.

publication number : 22

average usual ppm

average maximum ppm

baked goods :

2.00000

20.00000

beverages(nonalcoholic) :

beverages(alcoholic) :

breakfast cereal :

cheese :

0.50000

5.00000

chewing gum :

condiments / relishes :

0.50000

5.00000

confectionery froastings :

egg products :

fats / oils :

1.00000

10.00000

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

1.00000

10.00000

hard candy :

imitation dairy :

1.00000

10.00000

instant coffee / tea :

jams / jellies :

meat products :

0.50000

5.00000

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

0.50000

5.00000

reconstituted vegetables :

0.50000

5.00000

seasonings / flavors :

5.00000

50.00000

snack foods :

1.00000

10.00000

soft candy :

soups :

0.50000

5.00000

sugar substitutes :

sweet sauces :

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).

Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.

average usage mg/kg

maximum usage mg/kg

Dairy products, excluding products of category 02.0 (01.0) :

0.40000

2.00000

Fats and oils, and fat emulsions (type water-in-oil) (02.0) :

0.20000

1.00000

Edible ices, including sherbet and sorbet (03.0) :

0.40000

2.00000

Processed fruit (04.1) :

0.30000

1.50000

Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) :

Confectionery (05.0) :

0.40000

2.00000

Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) :

0.20000

1.00000

Bakery wares (07.0) :

0.40000

2.00000

Meat and meat products, including poultry and game (08.0) :

0.10000

0.40000

Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) :

0.40000

Eggs and egg products (10.0) :

Sweeteners, including honey (11.0) :

Salts, spices, soups, sauces, salads, protein products, etc. (12.0) :

0.20000

1.00000

Foodstuffs intended for particular nutritional uses (13.0) :

0.40000

2.00000

Non-alcoholic ("soft") beverages, excl. dairy products (14.1) :

Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) :

0.40000

2.00000

Ready-to-eat savouries (15.0) :

1.00000

5.00000

Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) :

0.20000

1.00000

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

Cancer Citations :

Env. Mutagen Info. Center :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 1693

WGK Germany :

1-isothiocyanatobutane

(EINECS) number :

209-770-4

RTECS :

NX8420500 for cas# 592-82-5

chemidplus :

000592825

EPA Substance Registry Services :

592-82-5

dtp/nci :

194808

references :

1-isothiocyanatobutane

fl. number :

12.107

jecfa number :

1561

NIST Chemistry WebBook :

pubchem :

other :

VCF-Online:

VCF Volatile Compounds in Food

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
N-	butyl isothiocyanate
	butyl mustard oil
1-iso	thiocyanatobutane
iso	thiocyanic acid butyl ester
Similar Products: note
	allyl isothiocyanate
	amyl isothiocyanate
iso	amyl isothiocyanate
	benzyl isothiocyanate
3-	buten-1-yl isothiocyanate
iso	butyl 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
iso	propyl isothiocyanate
	radish isothiocyanate
soluble in :
	alcohol
	oils
	propylene glycol
	water, 335 mg/L @ 25C
insoluble in :
	water
potential blenders : note
	cassis pentanone	FL/FR
	dipropyl trisulfide	FL
	galbanum oxathiane	FL/FR
	lychee mercaptan acetate	FL/FR
	mango thiol	FL/FR
S-	methyl methioninium chloride
bis(	methyl thio) methane	FL
	propyl thioacetate	FL
potential uses :
	garlic
natural occurrence in : note
	cleome anomala	S

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