5-acetyl-2,3-dihydro-1,4-thiazine
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IUPAC name :1-(3,4-dihydro-4H-1,4-thiazin-5-yl)ethanone
InChI :InChI=1/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3
InChIKey :YJSKAAVPUSXIPL-UHFFFAOYAR
SMILES :CC(=O)C1=CSCCN1
cas number :164524-93-0
fema number :4296
jecfa number :1766
fl. number :15.133
molar refractivity :38.76 ± 0.3 cm3
parachor :310.3 ± 6.0 cm3
index of refraction :1.535 ± 0.02
surface tension :38.6 ± 3.0 dyne/cm
density :1.150 ± 0.06 g/cm3
polarizability :15.36 ± 0.5 10-24cm3
XlogP : 1.00
XlogP3-AA : 0.70
molecular weight : 143.2067600 (IUPAC)
formula :C6 H9 N O S
NMR Predictor :Predict
 
 
cas number :101417-25-8
fema number :4296
fl. number :15.114
molecular weight : 143.2067600 (IUPAC)
formula :C6 H9 N O S
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :ethanone,1-(3,4-dihydro-2H-1,4-thiazin-5-yl)-

organoleptics :
odor strength :high ,
recommend smelling in a 0.01 % solution or less
odor description :
at 0.01 % in propylene glycol.  
nutty cooked roasted

properties :
appearence :brown crystalline
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 37.00 to 39.00 °C. @ 760.00 mm Hg
boiling point : 288.00 to 290.00 °C. @ 760.00 mm Hg
flash point : 263.00  °F.  TCC  ( 128.33 °C. )
logP (o/w) : 0.20

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.61 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :4000 (μg/person/day)
Threshold of concern :90 (μg/person/day)
Structure Class :III
 
recommendation for 5-acetyl-2,3-dihydro-1,4-thiazine 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 ppmaverage maximum ppm
baked goods : 5.0000020.00000
beverages(nonalcoholic) : 1.0000010.00000
beverages(alcoholic) : 2.0000010.00000
breakfast cereal : 5.0000020.00000
cheese : 1.000005.00000
chewing gum : --
condiments / relishes : 5.0000025.00000
confectionery froastings : 2.0000010.00000
egg products : 1.000005.00000
fats / oils : --
fish products : --
frozen dairy : 1.000005.00000
fruit ices : --
gelatins / puddings : 2.0000010.00000
granulated sugar : 2.0000010.00000
gravies : --
hard candy : 2.0000010.00000
imitation dairy : 2.0000010.00000
instant coffee / tea : 2.0000010.00000
jams / jellies : --
meat products : 1.000005.00000
milk products : 2.000005.00000
nut products : --
other grains : 2.000005.00000
poultry : --
processed fruits : --
processed vegetables : 1.000005.00000
reconstituted vegetables : --
seasonings / flavors : 50.000001000.00000
snack foods : 2.0000010.00000
soft candy : 2.0000010.00000
soups : --
sugar substitutes : 10.0000025.00000
sweet sauces : --
 
 
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/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 0.100000.50000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 0.100000.50000
Edible ices, including sherbet and sorbet (03.0) : 1.000005.00000
Processed fruit (04.1) : 0.100000.50000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : 0.100000.50000
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 2.0000010.00000
Bakery wares (07.0) : 1.000005.00000
Meat and meat products, including poultry and game (08.0) : 0.100000.50000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 0.100000.50000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0) : --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 10.0000050.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 0.100000.50000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 0.100000.50000

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
 
 
 
 1-(3,4-dihydro-4H-1,4-thiazin-5-yl)ethanone
chemidplus :164524-93-0
EPA Substance Registry Services :164524-93-0
 
 
chemidplus :101417-25-8
EPA Substance Registry Services :101417-25-8

references :
 1-(3,4-dihydro-4H-1,4-thiazin-5-yl)ethanone
fl. number :15.133
jecfa number :1766
NIST Chemistry WebBook :869573610
pubchem :10543445
fl. number :15.114
pubchem :101417-25-8

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1-(3,4-dihydro-2H-1,4-thiazin-5-yl) ethanone
1-(5,6-dihydro-4H-1,4-thiazin-3-yl)ethanone

soluble in :
 methylene chloride
 alcohol
 water, slightly

insoluble in :
 water

(odor and/or flavor) blends with :
 acetyl pyrroline
2-acetyl-3-methyl pyrazine
3,6-cocoa pyrazine
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 dimethyl dihydrocyclopentapyrazine
2,5-dimethyl thiazole
4,5-dimethyl thiazole
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
 filbert heptenone
 furfuryl thioacetate
2-heptyl furan
 nutty quinoxaline
2-propionyl-2-thiazoline
 sulfuryl butyrate
 sulfuryl decanoate
 sulfuryl formate
 sulfuryl hexanoate
 sulfuryl isobutyrate
 sulfuryl octanoate
 sulfuryl propionate

(odor and/or flavor) used in :
 chestnut blossom
 coconut
 coconut tropical coconut
 mace
 nut
 nut almond
 nut cashew
 nut filbert
 nut hazelnut
 nut macadamia
 nut peanut
 nut peanut butter
 nut pecan
 nut pistachio
 nut roasted
 nut sesame
 nut walnut
 nutmeg
 nutty
 pina colada
 popcorn
 praline

natural occurrence in :
popcorn



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