benzyl isothiocyanate 622-78-6

benzyl isothiocyanate

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IUPAC name :

isothiocyanatomethylbenzene

InChI :

InChI=1/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey :

MDKCFLQDBWCQCV-UHFFFAOYAP

SMILES :

C1=CC=C(C=C1)CN=C=S

cas number :	622-78-6
(EINECS) number :	210-753-9
beilstein number :	0386135
fema number :	4428
coe number :	11863
jecfa number :	1562
fl. number :	12.102
molar refractivity :	47.24 ± 0.5 cm3
parachor :	356.9 ± 8.0 cm3
index of refraction :	1.560 ± 0.05
surface tension :	35.7 ± 7.0 dyne/cm
density :	1.02 ± 0.1 g/cm3
polarizability :	18.72 ± 0.5 10-24cm3
XlogP :	3.10
XlogP3 :	3.20
molecular weight :	149.2128800 (IUPAC)
formula :	C8 H7 N S
BioActivity Analysis :	413937
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Nanjing :

Benzyl isothiocyanate

Penta :

benzyl isothiocyanate

Pfaltz & Bauer :

Benzyl Isothiocyanate
97%

Sigma-Aldrich-SAFC :

Benzyl isothiocyanate
98%

TCI AMERICA :

Benzyl Isothiocyanate
>98.0%(GC)

organoleptics :

odor type :

watercress

odor strength :

medium ,
recommend smelling in a 1.00 % solution or less

odor description :¹
at 0.10 % in dipropylene glycol.

mild watercress dusty medicinal horseradish oily

odor sample from :

Sigma-Aldrich Inc.

substantivity :

15 hour(s) at 0.10 % in dipropylene glycol

properties :

appearence :

colorless to pale yellow clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.12100 to 1.12700 @ 25.00 °C.

pounds per gallon - calc. :

9.328 to 9.378

refractive index :

1.60000 to 1.60600 @ 20.00 °C.

melting point :

41.00 °C. @ 760.00 mm Hg

boiling point :

242.00 to 243.00 °C. @ 760.00 mm Hg

boiling point :

140.00 to 141.00 °C. @ 17.00 mm Hg

acid value :

1.00 max. KOH/g

vapor pressure :

0.02000 mm/Hg @ 20.00 °C.

flash point :

212.00 °F. TCC ( 100.00 °C. )

logP (o/w) :

3.16

safety :

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.
R 42/43 - May cause sensitization by inhalation and skin contact.
S 02 - Keep 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.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Subcutaneous-Mouse 150.00 mg/kg
benzyl hexanoate

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

0.95 (μg/capita/day)

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

0.40 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

96 (μg/person/day)

Threshold of concern :

540 (μg/person/day)

recommendation for benzyl 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 on the "LIBRARY" link.

publication number : 23

average usual ppm

average maximum ppm

baked goods :

0.40000

2.00000

beverages(nonalcoholic) :

0.20000

1.00000

beverages(alcoholic) :

breakfast cereal :

0.20000

1.00000

cheese :

0.40000

2.00000

chewing gum :

condiments / relishes :

0.20000

1.00000

confectionery froastings :

0.40000

2.00000

egg products :

fats / oils :

0.20000

1.00000

fish products :

0.10000

0.40000

frozen dairy :

0.40000

2.00000

fruit ices :

0.40000

2.00000

gelatins / puddings :

1.00000

5.00000

granulated sugar :

gravies :

1.00000

5.00000

hard candy :

imitation dairy :

0.40000

2.00000

instant coffee / tea :

jams / jellies :

1.00000

5.00000

meat products :

0.10000

0.40000

milk products :

0.40000

2.00000

nut products :

other grains :

0.20000

1.00000

poultry :

0.10000

0.40000

processed fruits :

0.30000

1.50000

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

0.20000

1.00000

snack foods :

0.20000

1.00000

soft candy :

soups :

0.20000

1.00000

sugar substitutes :

sweet sauces :

0.20000

1.00000

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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) :

0.10000

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

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Carcinogenic Potency Database :

Env. Mutagen Info. Center :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 3082

WGK Germany :

isothiocyanatomethylbenzene

(EINECS) number :

210-753-9

RTECS :

NX8250000 for 622-78-6

chemidplus :

000622786

EPA Substance Registry Services :

622-78-6

dtp/nci :

118976

references :

isothiocyanatomethylbenzene

fl. number :

12.102

jecfa number :

1562

NIST Chemistry WebBook :

668460209

pubchem :

155471

other :

reference :

Luebke, William tgsc, (2008)¹

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	benzyl mustard
	benzyl mustard oil
(iso	thiocyanatomethyl) benzene
iso	thiocyanatomethylbenzene
alpha-iso	thiocyanatotoluene
iso	thiocyanic acid benzyl ester
	tromacaps
	tromalyt
	urogran
soluble in :
	alcohol
	water, 109 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) blends with :
	acetaldehyde ethyl phenethyl acetal
	allyl sulfide
	amber decane
	amber formate
	ambrene acetal
	benzyl mercaptan
	cedryl methyl ether
	cyclopentyl mercaptan
	dimethyl sulfide
	furfuryl acetate
	furfuryl methyl sulfide
2-	furyl acetone
	green dioxolane
(Z)-3-	hexen-1-yl tiglate
	leather cyclohexanol
3-	mercapto-2-pentanone
2-	methyl 5-(methyl thio) furan
	methyl phenyl disulfide
	methyl propyl disulfide
4-	methyl thiobutyl isothiocyanate
6-	methyl thiohexyl isothiocyanate
5-	methyl thiopentyl isothiocyanate
	nonanol
1-	penten-3-ol
4-	pentenyl isothiocyanate
	phenethyl formate
2-	phenethyl isothiocyanate
	radish isothiocyanate
	reseda absolute
(odor and/or flavor) used in :
	nasturtium
	papaya
natural occurrence in :
data page	allamanda cathartica linn. flower oil brazil @ 8.70%
	cress common
	lepidium sativum
	nasturtium
	tropaeolum majus

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