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2-sec-butyl thiazole

General Material Information

Preferred name 2-sec-butyl thiazole
Trivial Name 2-butan-2-yl-1,3-thiazole
Short Description 2-sec-butylthiazole
Formula C7 H11 N S
CAS Number 18277-27-5
CAS Number 18277-27-5 (R)
CAS Number 18277-27-5 (S)
FEMA Number 3372
Flavis Number 15.022
ECHA Number 242-154-3
FDA UNII 55W190Y3Q7
Nikkaji Number J266.092J
MDL MFCD00051951
COE Number 11598
xLogP3-AA 2.50 (est)
NMR Predictor External link
JECFA Food Flavoring 1033 2-(1-methylpropyl)thiazole
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 18277-27-5 ; 2-(1-METHYLPROPYL)THIAZOLE
Synonyms
  • 2-butan-2-yl-1,3-thiazole
  • 2-( butan-2-yl)-1,3-thiazole
  • 2-sec- butyl-1,3-thiazole
  • 2-(sec- butyl)thiazole
  • 2-sec- butylthiazole
  • 2-(1-methyl propyl) thiazole
  • 2-(1-methylpropyl)-thiazole
  • 2-(1-methylpropyl)thiazole
  • thiazole, 2-(1-methylpropyl)-
  • thiazole, 2-sec-butyl-

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

2-butan-2-yl-1,3-thiazole
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:18277-27-5
Pubchem (cid):519539
Pubchem (sid):135264333
2-[(2R)-butan-2-yl]-1,3-thiazole
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:18277-27-5
Pubchem (cid):5289510
Pubchem (sid):39321689
2-[(2S)-butan-2-yl]-1,3-thiazole
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:18277-27-5
Pubchem (cid):446177
Pubchem (sid):36888668
Publications by PubMed
Comparison of urinary scents of two related mouse species, Mus spicilegus and Mus domesticus.
Mice recognize recent urine scent marks by the molecular composition.
Backbone motions of free and pheromone-bound major urinary protein I studied by molecular dynamics simulation.
Thermodynamic consequences of disrupting a water-mediated hydrogen bond network in a protein:pheromone complex.
Temperature-dependent spectral density analysis applied to monitoring backbone dynamics of major urinary protein-I complexed with the pheromone 2- sec-butyl-4,5-dihydrothiazole.
Absolute configuration of 2-sec-butyl-4,5-dihydrothiazole in male mouse urine.
Thermodynamic analysis of binding between mouse major urinary protein-I and the pheromone 2-sec-butyl-4,5-dihydrothiazole.
Characterization of urinary volatiles in Swiss male mice (Mus musculus): bioassay of identified compounds.
Unravelling the chemical basis of competitive scent marking in house mice.
Positive identification of the puberty-accelerating pheromone of the house mouse: the volatile ligands associating with the major urinary protein.
Increased protein backbone conformational entropy upon hydrophobic ligand binding.
NMR mapping of the recombinant mouse major urinary protein I binding site occupied by the pheromone 2-sec-butyl-4,5-dihydrothiazole.
Patterns of expression of the immediate-early gene egr-1 in the accessory olfactory bulb of female mice exposed to pheromonal constituents of male urine.
Proteins in urine scent marks of male house mice extend the longevity of olfactory signals.
Electrophysiological and biochemical responses of mouse vomeronasal receptor cells to urine-derived compounds: possible mechanism of action.
2-sec-butyl-4,5-dihydrothiazole is a ligand for mouse urinary protein and rat alpha 2u-globulin: physiological and toxicological relevance.
Effect of urine-derived compounds on cAMP accumulation in mouse vomeronasal cells.
Stereoselectivity in mammalian chemical communication: male mouse pheromones.
Pheromone binding proteins of the mouse, Mus musculus.
Promotion of the Whitten effect in female mice by synthetic analogs of male urinary constituents.
An in vivo/in vitro evaluation of teratogenic action.
Identification of dihydrothiazoles in urine of male mice.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB37140
FooDB:FDB016135
Export Tariff Code:2934.10.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 141.23666381836
Specific gravity @ 25 °C
Pounds per Gallon 8.304 to 8.346
Refractive Index 1.496 to 1.502 @ 20 °C
Boiling Point 174 to 175°C @ 760 mm Hg
Vapor Pressure 1.473 mmHg @ 25 °C
Flash Point TCC Value 59.44 °C TCC
logP (o/w) 1.715 est
Solubility
alcohol Yes
water, 255.2 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
bean green bean, raw, green, herbal, spicy, tomato leaf
General comment At 0.10 % in dipropylene glycol. raw green herbal

Occurrences

Potential Uses

Applications
Odor purposes Green, Herbal
Flavoring purposes Tomato

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
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.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 2-sec-butyl thiazole usage levels up to:
0.0500 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.01 (μg/capita/day)
Structure Class: II
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 Flavor Ingredient Library
publication number: 6
Click here to view publication 6
average usual ppmaverage maximum ppm
baked goods: -0.50000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -0.50000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.10000
fruit ices: -0.10000
gelatins / puddings: -0.10000
granulated sugar: --
gravies: -0.20000
hard candy: -0.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.20000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -0.20000
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 21: Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30. (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 76, (FGE.76)[1] - Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29, miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 21, Revision 1 (FGE.21Rev1): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 Miscellaneous substances from chemical group 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 76, Revision 1 (FGE.76Rev1): Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 and miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21Rev3
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :519539
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
2-butan-2-yl-1,3-thiazole
Chemidplus:0018277275
2-[(2R)-butan-2-yl]-1,3-thiazole
2-[(2S)-butan-2-yl]-1,3-thiazole