2,5-dimethyl thiophene 638-02-8

2,5-dimethyl thiophene

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IUPAC name :

2,5-dimethylthiophene

InChI :

InChI=1/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3

InChIKey :

GWQOOADXMVQEFT-UHFFFAOYAY

SMILES :

CC1=CC=C(S1)C

cas number :	638-02-8
(EINECS) number :	211-313-9
beilstein number :	0106450
coe number :	11609
fl. number :	15.064
molar refractivity :	34.28 ± 0.3 cm3
parachor :	265.7 ± 4.0 cm3
index of refraction :	1.527 ± 0.02
surface tension :	32.2 ± 3.0 dyne/cm
density :	1.006 ± 0.06 g/cm3
polarizability :	13.59 ± 0.5 10-24cm3
XlogP :	1.20
molecular weight :	112.1927200 (IUPAC)
formula :	C6 H8 S
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Endeavour :

2,5-Dimethylthiophene
99%

Frutarom :

2,5-DIMETHYLTHIOPHENE
≥99.00%, NI, Kosher
Odor: Nutty

Penta :

2,5-dimethyl thiophene

Sigma-Aldrich-SAFC :

2,5-Dimethylthiophene
≥98%, Kosher

Treatt :

2,5-Dimethylthiophene

organoleptics :

odor type :

sulfurous

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in propylene glycol.

nutty sulfury

properties :

appearence :

colorless to orange brown clear liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.98200 to 0.98800 @ 25.00 °C.

pounds per gallon - calc. :

8.171 to 8.221

refractive index :

1.50800 to 1.51400 @ 20.00 °C.

boiling point :

135.00 to 137.00 °C. @ 760.00 mm Hg

vapor density :

3.8 ( Air = 1 )

flash point :

75.00 °F. TCC ( 23.89 °C. )

logP (o/w) :

2.91

safety :

most important hazard(s) :

Xi - Irritant

R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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-Rat 588.00 mg/kg

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

0.23 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

78 (μg/person/day)

Threshold of concern :

540 (μg/person/day)

Structure Class :

recommendation for 2,5-dimethyl thiophene usage levels up to :

not for fragrance use.

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) :

0.20000

1.00000

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

0.10000

0.50000

Edible ices, including sherbet and sorbet (03.0) :

0.20000

1.00000

Processed fruit (04.1) :

0.20000

1.00000

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

Confectionery (05.0) :

0.20000

1.00000

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

0.10000

0.50000

Bakery wares (07.0) :

0.20000

1.00000

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

0.10000

0.20000

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

0.10000

0.20000

Eggs and egg products (10.0) :

Sweeteners, including honey (11.0) :

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

0.10000

0.50000

Foodstuffs intended for particular nutritional uses (13.0) :

0.20000

1.00000

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

0.10000

0.50000

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

0.20000

1.00000

Ready-to-eat savouries (15.0) :

0.40000

2.00000

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

0.10000

0.50000

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

Env. Mutagen Info. Center :

WISER :

UN 1993

WGK Germany :

2,5-dimethylthiophene

(EINECS) number :

211-313-9

chemidplus :

000638028

EPA Substance Registry Services :

638-02-8

dtp/nci :

60689

references :

2,5-dimethylthiophene

fl. number :

15.064

NIST Chemistry WebBook :

332705388

pubchem :

155836

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
2,5-	dimethylthiophene
soluble in :
	alcohol
	water, 352 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) blends with :
2-	acetyl-2-thiazoline
	benzyl methyl sulfide
	coffee difuran
2,4-	dimethyl thiazole
6,8-	dimethyl-2-nonanol
	fish thiol
	grapefruit menthane
	meaty dithiane
3-	mercapto-2-butanone
2-	methyl 3-(methyl thio) furan 10% in triacetin
4-	methyl nonanoic acid
3-	methyl-2-butane thiol
2-	methyl-3-tetrahydrofuran thiol
	nutty thiazole
2,4-	octadien-1-ol
	papaya isobutyrate
iso	propyl mercaptan
2-	pyridinyl methane thiol
	sulfurol
	sulfuryl acetate
1-(2-	thienyl) butanone
(odor and/or flavor) used in :
	beef
	chicken
	garlic
	nut
	onion
natural occurrence in :
	beef cooked beef
	beef grilled beef
	chicken
	onion
	papaya mountain papaya - up to 0.01 mg/kg
	shallot
	whiskey - up to 0.0007 mg/kg

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