peanut oxazole
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IUPAC name :2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
InChI :InChI=1/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3
InChIKey :YFSGRMONVCFYTC-UHFFFAOYAD
SMILES :CC1C(=NC(O1)C)C
cas number :22694-96-8
beilstein number :1098973
fema number :3525
coe number :2319
jecfa number :1559
fl. number :13.039
molar refractivity :31.53 ± 0.5 cm3
parachor :247.5 ± 8.0 cm3
index of refraction :1.491 ± 0.05
surface tension :26.7 ± 7.0 dyne/cm
density :1.03 ± 0.1 g/cm3
polarizability :12.49 ± 0.5 10-24cm3
XlogP : 0.90
molecular weight : 113.1576400 (IUPAC)
formula :C6 H11 N O
NMR Predictor :Predict
 
 
IUPAC name :(2R,5R)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
InChI :InChI=1/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3/p+1/t5-,6-/m1/s1/fC6H12NO/h7H/q+1
InChIKey :YFSGRMONVCFYTC-WROALIMLBV
SMILES :C[C@@H]1C(=[NH+][C@H](O1)C)C
cas number :22694-96-8  (RR)
molar refractivity :31.53 ± 0.5 cm3
parachor :247.5 ± 8.0 cm3
index of refraction :1.491 ± 0.05
surface tension :26.7 ± 7.0 dyne/cm
density :1.03 ± 0.1 g/cm3
polarizability :12.49 ± 0.5 10-24cm3
XlogP : 0.90
molecular weight : 113.1576400 (IUPAC)
formula :C6 H11 N O
NMR Predictor :Predict
 
 
IUPAC name :(2R,5S)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
InChI :InChI=1/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3/p+1/t5-,6+/m0/s1/fC6H12NO/h7H/q+1
InChIKey :YFSGRMONVCFYTC-BDWPQBNJBO
SMILES :C[C@H]1C(=[NH+][C@H](O1)C)C
cas number :22694-96-8  (RS)
molar refractivity :31.53 ± 0.5 cm3
parachor :247.5 ± 8.0 cm3
index of refraction :1.491 ± 0.05
surface tension :26.7 ± 7.0 dyne/cm
density :1.03 ± 0.1 g/cm3
polarizability :12.49 ± 0.5 10-24cm3
XlogP : 0.90
molecular weight : 113.1576400 (IUPAC)
formula :C6 H11 N O
NMR Predictor :Predict
 
 
IUPAC name :(2S,5R)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
InChI :InChI=1/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3/p+1/t5-,6+/m1/s1/fC6H12NO/h7H/q+1
InChIKey :YFSGRMONVCFYTC-BKOYIDEABI
SMILES :C[C@@H]1C(=[NH+][C@@H](O1)C)C
cas number :22694-96-8  (SR)
molar refractivity :31.53 ± 0.5 cm3
parachor :247.5 ± 8.0 cm3
index of refraction :1.491 ± 0.05
surface tension :26.7 ± 7.0 dyne/cm
density :1.03 ± 0.1 g/cm3
polarizability :12.49 ± 0.5 10-24cm3
XlogP : 0.90
molecular weight : 113.1576400 (IUPAC)
formula :C6 H11 N O
NMR Predictor :Predict
 
 
IUPAC name :(2S,5S)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
InChI :InChI=1/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3/p+1/t5-,6-/m0/s1/fC6H12NO/h7H/q+1
InChIKey :YFSGRMONVCFYTC-WHPAWDLABY
SMILES :C[C@H]1C(=[NH+][C@@H](O1)C)C
cas number :22694-96-8  (SS)
molar refractivity :31.53 ± 0.5 cm3
parachor :247.5 ± 8.0 cm3
index of refraction :1.491 ± 0.05
surface tension :26.7 ± 7.0 dyne/cm
density :1.03 ± 0.1 g/cm3
polarizability :12.49 ± 0.5 10-24cm3
XlogP : 0.90
molecular weight : 113.1576400 (IUPAC)
formula :C6 H11 N O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :2,4,5-Trimethyl-3-oxazoline
99%
Frutarom :2,4,5-TRIMETHYL-3-OXAZOLINE
≥99.00%, NI, Kosher
Odor:  Green, Musty, Nutty, Woody
Suggested Uses: Bakery, Chocolate, Cocoa, Coffee, Nut, Savoury
Penta :2,4,5-trimethyl-3-oxazoline
Treatt :2,4,5-Trimethyl-3-oxazoline
organoleptics :
odor type :musty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in dipropylene glycol.  		musty green wood nutty caramel
odor description:
Musty, nutty, vegetative, cocoa, brown, bready and caramellic
Mosciano, Gerard P&F 21, No. 6, 49, (1996)
taste description:
at 10.00 ppm.  		Musty, nutty, cocoa, brown, vegetative and bready with a slight bitter nuance
Mosciano, Gerard P&F 21, No. 6, 49, (1996)
properties :
appearence :yellow orange clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91100 to 0.93200 @ 25.00 °C.
pounds per gallon - calc. : 7.580 to 7.755
refractive index :1.41400 to 1.43500 @ 20.00 °C.
boiling point : 125.00 to 127.00 °C. @ 760.00 mm Hg
vapor density :3.8 ( Air = 1 )
flash point : 87.00  °F.  TCC  ( 30.56 °C. )
logP (o/w) : 1.72
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 16 - Keep away from sources of ignition - No Smoking.
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    4840.00  mg/kg
Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.034 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
Threshold of concern :540 (μg/person/day)
 
recommendation for peanut oxazole fragrance usage levels up to :
 not for fragrance use.
recommendation for peanut oxazole flavor usage levels up to :
  10.0000 ppm in the flavor.
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
WISER :UN 1993
 
WGK Germany :2
 
 
 
 
2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
chemidplus :022694968
EPA Substance Registry Services :22694-96-8
 
(2R,5R)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
 
(2R,5S)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
 
(2S,5R)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
 
(2S,5S)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
references :
 
2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
fl. number :13.039
jecfa number :1559
NIST Chemistry WebBook :22694968
pubchem :173577
 
(2R,5R)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
pubchem :43600702
 
(2R,5S)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
pubchem :43600700
 
(2S,5R)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
pubchem :43600706
 
(2S,5S)-2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-3-ium
pubchem :43600704
other :
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2,5-dihydro-2,4,5-trimethyl oxazole
2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
2,4,5-trimethyl-2,5-dihydrooxazole
2,4,5-trimethyl-3-oxazoline
2,4,5-trimethyl-delta-3-oxazoline
soluble in :
 alcohol
 fixed oils
 water, slightly
insoluble in :
 water
potential blenders :    note
 acetyl acetaldehyde dimethyl acetalFL
2-acetyl furanFL/FR
 acetyl propionylFL/FR
2-acetyl pyrazineFL/FR
3-acetyl pyridineFL/FR
2-acetyl pyrroleFL/FR
 acetyl pyrrolineFL
2-acetyl thiazoleFL/FR
2-acetyl-2-thiazolineFL
5-acetyl-2,3-dihydro-1,4-thiazineFL
3-acetyl-2,5-dimethyl furanFL/FR
2-acetyl-3-ethyl pyrazineFL
2-acetyl-3-methyl pyrazineFL/FR
2-acetyl-3,5-dimethyl pyrazineFL/FR
2-acetyl-5-methyl furanFL/FR
 allyl 2-ethyl butyrateFL
 amyl cinnamateFL/FR
isoamyl cinnamateFL/FR
isoamyl nonanoateFL/FR
isoamyl phenyl acetateFL/FR
alpha-angelica lactoneFL/FR
 apple ketalFL/FR
 bergoxaneFR
 bicyclogermacrene 
 bornyl isobutyrateFL/FR
 bornyl salicylateFR
 boronia butenalFR
 butyl 2-methyl butyrateFL/FR
 butyl cinnamateFL/FR
2-isobutyl-3,(5 and 6)-dimethyl pyrazineFL/FR
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazineFL
 butyraldehydeFL
 butyramideFL
beta-cadinene 
alpha-campholenic aldehydeFL/FR
 chocolate pyrazine AFL/FR
 cocoa butenalFL/FR
 cocoa hexenalFL/FR
 cocoa oleoresinFL
 cocoa pentenalFL/FR
 cocoa propanalFL
3,6-cocoa pyrazineFL
 coconut absoluteFL/FR
 coumaneFL/FR
para-cresyl laurateFL/FR
isocyclogeraniolFR
 cyclohexyl methyl pyrazineFL
2,5-diethyl thiazoleFL
3,5-diethyl-2-methyl pyrazineFL
2,5-diethyl-3-methyl pyrazineFL
2,5-diethyl-4-methyl thiazoleFL
 difurfuryl etherFL
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazineFL
 dimethyl dihydrocyclopentapyrazineFL
2,3-dimethyl pyrazineFL/FR
2,5-dimethyl pyrazineFL/FR
2,6-dimethyl pyrazineFL/FR
2,6-dimethyl pyridineFL
2,5-dimethyl thiazoleFL
4,5-dimethyl thiazoleFL
2,5-dimethyl thiopheneFL
4,5-dimethyl-2-ethyl thiazoleFL
2,4-dimethyl-5-vinyl thiazoleFL
 elemi oilFL/FR
alpha-elemolFL/FR
 ethyl 2-hydroxy-2-methyl butyrateFL/FR
2-ethyl butyraldehydeFL
 ethyl phenyl acetateFL/FR
2-ethyl pyrazineFL/FR
1-ethyl-2-acetyl pyrroleFL
5-ethyl-2-methyl pyridineFL
2-ethyl-3-methoxypyrazineFL/FR
2-ethyl-4-butanolFL/FR
2-ethyl-4-methyl thiazoleFL/FR
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
isoeugenyl formateFL/FR
 fenugreek oleoresinFL
 fenugreek resinoidFL/FR
 filbert heptenoneFL/FR
 filbert pyrazineFL
 fresh nitrileFR
 furfuryl thioacetateFL
3-(2-furyl) acroleinFL
 galbanum oilFL/FR
 galbanum oleoresinFL
 galbanum resinoidFR
laevo-glutamineCS
 hazelnut oleoresinFL
 hazelnut pyrazineFL/FR
(E,E)-2,4-heptadien-1-olFL
gamma-heptalactoneFL/FR
2-heptyl furanFL
2,4-hexadien-1-olFL
3,4-hexane dioneFL/FR
(E)-2-hexen-1-yl salicylateFR
2-hexyl-5 or 6-keto-1,4-dioxaneFL
4-hydroxybenzoic acidFL
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 maraniolCS
 menthofuranFL/FR
2-methoxypyrazineFL/FR
2-methyl anisoleFL/FR
para-methyl anisoleFL/FR
2-methyl butyraldehydeFL
 methyl ethoxypyrazineFL
para-methyl hydratropaldehydeFL/FR
2-methyl pyrazineFL/FR
2-methyl quinoxalineFL
5-methyl quinoxalineFL/FR
4-methyl thiazoleFL
2-methyl thio-3,5 or 6-methyl pyrazineFL/FR
2-(methyl thio) acetaldehydeFL
 methyl valerateFL/FR
3-methyl-2-buten-1-alFL/FR
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-propyl pyrazineFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
2-methyl-5-isopropyl pyrazineFL
alpha-methylene citronellalFR
 neroli ketoneFL/FR
(E,E)-2,4-nonadien-1-alFL
(Z)-6-nonen-1-alFL/FR
 nutty cyclohexenoneFL/FR
 nutty quinoxalineFL/FR
 nutty thiazoleFL
 oakmoss absoluteFL/FR
 octanal propylene glycol acetalFL/FR
2-octanolFL/FR
 orange leaf absoluteFL/FR
 peanut dithiazineFL
 phenethyl octanoateFL/FR
 phenyl acetaldehydeFL/FR
2-propionyl thiazoleFL
2-propionyl-2-thiazolineFL
 propyl benzoateFL/FR
isopropyl formateFL/FR
isopropyl pyrazineFL
2-propyl pyridineFL
 saffron pyranoneFR
 sandalwood oilFL/FR
 shoyu pyrazineFL/FR
 sulfuryl butyrateFL/FR
 sulfuryl decanoateFL/FR
 sulfuryl formateFL
 sulfuryl hexanoateFL/FR
 sulfuryl isobutyrateFL/FR
 sulfuryl octanoateFL/FR
 sulfuryl propionateFL/FR
 terpinyl propionateFL/FR
2,3,5,6-tetramethyl pyrazineFL
(E)-tiglic aldehydeFL/FR
 tobacco butenalFR
 tonka bean absoluteFR
 tonka bean resinoidFR
2,3,5-trimethyl pyrazineFL
2,4,5-trimethyl thiazoleFL/FR
 valeraldehydeFL/FR
 valeraldehyde dibutyl acetalFL/FR
 valeraldehyde propylene glycol acetalFL/FR
 valerian absoluteFL/FR
 valerian root oilFL/FR
 valerian root oil CO2 extract chinaFL/FR
gamma-valerolactoneFL/FR
2-vinyl pyrazineFL
 vinyl sulfurolFL
 whiskey lactoneFL/FR
potential uses :
 arnica
 barley
 bread
 bread baked bread
 bread crisp bread
 bread crust
 bread rye bread
 bread wheat bread
 bread white bread
 butterscotch
 caramel
 caraway
 chestnut blossom
 chicory root
 chocolate cacao
 chocolate cocoa
 coconut
 coconut tropical coconut
 coffee
 fenugreek
 gingerbread
 graham cracker
 immortelle helichrysum everlasting
 mace
 malt
 maple
 molasses
 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
 pina colada
 praline
 toffee
natural occurrence in :    note
 beef heated beef  
 peanut roasted peanut  

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