methyl benzoxole 95-21-6

methyl benzoxole

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IUPAC name :

2-methyl-1,3-benzoxazole

InChI :

InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

InChIKey :

DQSHFKPKFISSNM-UHFFFAOYAH

SMILES :

CC1=NC2=CC=CC=C2O1

cas number :	95-21-6
(EINECS) number :	202-399-9
beilstein number :	0112297
fema number :	4398
jecfa number :	1557
fl. number :	13.154
molar refractivity :	39.31 ± 0.3 cm3
parachor :	296.8 ± 4.0 cm3
index of refraction :	1.594 ± 0.02
surface tension :	43.1 ± 3.0 dyne/cm
density :	1.149 ± 0.06 g/cm3
polarizability :	15.58 ± 0.5 10-24cm3
XlogP :	1.40
molecular weight :	133.1472800 (IUPAC)
formula :	C8 H7 N O
BioActivity Analysis :	70255
NMR Predictor :	Predict

export tariff code :

2934.99.9000

fda reg :

unspecified

Suppliers :

Grau Aromatics :

TABAXOL (2-METHYL-BENZOXAZOLE)
NI, Kosher

Penta :

2-methylbenzoxole

Sigma-Aldrich-Aldrich :

2-Methylbenzoxazole
99%

organoleptics :

odor type :

tobacco

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :¹
at 0.10 % in dipropylene glycol.

tobacco burnt phenolic meaty powdery capers

substantivity :

9 hour(s) at 0.10 % in dipropylene glycol

properties :

appearence :

pale yellow to dark yellow clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.10900 to 1.11500 @ 25.00 °C.

pounds per gallon - calc. :

9.228 to 9.278

refractive index :

1.54400 to 1.55000 @ 20.00 °C.

melting point :

8.00 to 10.00 °C. @ 760.00 mm Hg

boiling point :

199.00 to 201.00 °C. @ 760.00 mm Hg

flash point :

167.00 °F. TCC ( 75.00 °C. )

logP (o/w) :

2.60

safety :

most important hazard(s) :

Xn - Harmful.

R 22 - Harmful if swallowed.
R 37/38 - Irritating to respiratory system and skin.
R 41 - Risk of serious damage to eyes.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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) :

Oral-Mouse 1100.00 mg/kg

Intraperitoneal-Mouse 400.00 mg/kg

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

0.021 (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 methyl benzoxole 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

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 1760

WGK Germany :

2-methyl-1,3-benzoxazole

(EINECS) number :

202-399-9

RTECS :

DM4850000 for 95-21-6

chemidplus :

000095216

EPA Substance Registry Services :

95-21-6

dtp/nci :

3824

references :

2-methyl-1,3-benzoxazole

fl. number :

13.154

jecfa number :

1557

NIST Chemistry WebBook :

1948567909

pubchem :

150273

Cosmetics :

Cosmetic uses :

perfuming agents

other :

reference :

Luebke, William tgsc, (2008)¹

CosIng :

cosmetic data

synonyms :
2-	methyl benzoxazole
2-	methyl-1,3-benzoxazole
2-	methyl-4,5-benzooxazole
2-	methylbenzoxazole
	tabaxol
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
2-	acetyl pyridine
	amber decatriene
	ambrette seed absolute
alpha-	amyl cinnamyl isovalerate
	amyl phenyl acetate
	beeswax absolute
	boronia butenal
	bran absolute
	capsicum oleoresin
alpha-	cedrene epoxide
	chamomile flower oil germany
para-	cresyl isovalerate
	cyclohexanone diethyl acetal
(E)-beta-	damascone
(Z)-beta-	damascone
beta-	damascone
delta-	damascone
	deertongue absolute
N,N-	diethyl octanamide
	ethyl 3-hydroxyhexanoate
3-	ethyl pyridine
	fig leaf absolute
	genet absolute
	hay absolute
gamma-	hexalactone
2'-	hydroxyacetophenone
iso	longifolene ketone
	mate absolute
	methyl 2-furoate
	methyl benzoxole
	methyl nicotinate
6-	methyl quinoline
	mint lactone
	paprika oleoresin
	phenyl acetic acid
ketoiso	phorone
	propenyl guaethol
2-	propyl pyridine
	saffron indenone
	saffron resinoid
	safranal
	theaspirane
	tobacco butenal
	tobacco concrete
	tobacco cyclohexenone
	tobacco dodecane
	tobacco flower absolute
	tobacco leaf absolute
	tobacco nonene
	tobacco notes
	tonka undecanone
	woodruff absolute
	woody dioxolane
	woody ether
(odor and/or flavor) used in :
	floral
	tobacco tabac tabaco
natural occurrence in :
	not found in nature

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