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
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
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
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
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
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
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
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 :
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 usage levels up to :
 not for fragrance use.
recommendation for peanut oxazole 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
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
(odor and/or flavor) blends with :
 acetyl acetaldehyde dimethyl acetal
2-acetyl furan
 acetyl propionyl
2-acetyl pyrazine
3-acetyl pyridine
2-acetyl pyrrole
 acetyl pyrroline
2-acetyl thiazole
2-acetyl-2-thiazoline
5-acetyl-2,3-dihydro-1,4-thiazine
3-acetyl-2,5-dimethyl furan
2-acetyl-3-ethyl pyrazine
2-acetyl-3-methyl pyrazine
2-acetyl-3,5-dimethyl pyrazine
2-acetyl-5-methyl furan
 allyl 2-ethyl butyrate
 amyl cinnamate
isoamyl cinnamate
isoamyl nonanoate
isoamyl phenyl acetate
alpha-angelica lactone
 apple ketal
 bergoxane
 bicyclogermacrene
 bornyl isobutyrate
 bornyl salicylate
 boronia butenal
 butyl 2-methyl butyrate
 butyl cinnamate
2-isobutyl-3,(5 and 6)-dimethyl pyrazine
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
 butyraldehyde
 butyramide
beta-cadinene
alpha-campholenic aldehyde
 chocolate pyrazine A
 cocoa butenal
 cocoa hexenal
 cocoa oleoresin
 cocoa pentenal
 cocoa propanal
3,6-cocoa pyrazine
 coconut absolute
 coumane
para-cresyl laurate
isocyclogeraniol
 cyclohexyl methyl pyrazine
2,5-diethyl thiazole
3,5-diethyl-2-methyl pyrazine
2,5-diethyl-3-methyl pyrazine
2,5-diethyl-4-methyl thiazole
 difurfuryl ether
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 dimethyl dihydrocyclopentapyrazine
2,3-dimethyl pyrazine
2,5-dimethyl pyrazine
2,6-dimethyl pyrazine
2,6-dimethyl pyridine
2,5-dimethyl thiazole
4,5-dimethyl thiazole
2,5-dimethyl thiophene
4,5-dimethyl-2-ethyl thiazole
2,4-dimethyl-5-vinyl thiazole
 elemi oil
alpha-elemol
 ethyl 2-hydroxy-2-methyl butyrate
2-ethyl butyraldehyde
 ethyl phenyl acetate
2-ethyl pyrazine
1-ethyl-2-acetyl pyrrole
5-ethyl-2-methyl pyridine
2-ethyl-3-methoxypyrazine
2-ethyl-4-butanol
2-ethyl-4-methyl thiazole
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
isoeugenyl formate
 fenugreek oleoresin
 fenugreek resinoid
 filbert heptenone
 filbert pyrazine
 fresh nitrile
 furfuryl thioacetate
3-(2-furyl) acrolein
 galbanum oil
 galbanum oleoresin
 galbanum resinoid
laevo-glutamine
 hazelnut oleoresin
 hazelnut pyrazine
(E,E)-2,4-heptadien-1-ol
gamma-heptalactone
2-heptyl furan
2,4-hexadien-1-ol
3,4-hexane dione
(E)-2-hexen-1-yl salicylate
2-hexyl-5 or 6-keto-1,4-dioxane
4-hydroxybenzoic acid
6-hydroxydihydrotheaspirane (mixture of isomers)
 maraniol
 menthofuran
2-methoxypyrazine
2-methyl anisole
para-methyl anisole
2-methyl butyraldehyde
 methyl ethoxypyrazine
para-methyl hydratropaldehyde
2-methyl pyrazine
2-methyl quinoxaline
5-methyl quinoxaline
4-methyl thiazole
2-methyl thio-3,5 or 6-methyl pyrazine
2-(methyl thio) acetaldehyde
 methyl valerate
3-methyl-2-buten-1-al
2-methyl-3-(methyl thio) pyrazine
2-methyl-3-propyl pyrazine
2-methyl-3,(5 or 6)-ethoxypyrazine
2-methyl-5-isopropyl pyrazine
alpha-methylene citronellal
 neroli ketone
(E,E)-2,4-nonadien-1-al
(Z)-6-nonen-1-al
 nutty cyclohexenone
 nutty quinoxaline
 nutty thiazole
 oakmoss absolute
 octanal propylene glycol acetal
2-octanol
 orange leaf absolute
 peanut dithiazine
 phenethyl octanoate
 phenyl acetaldehyde
2-propionyl thiazole
2-propionyl-2-thiazoline
 propyl benzoate
isopropyl formate
isopropyl pyrazine
2-propyl pyridine
 saffron pyranone
 sandalwood oil
 shoyu pyrazine
 sulfuryl butyrate
 sulfuryl decanoate
 sulfuryl formate
 sulfuryl hexanoate
 sulfuryl isobutyrate
 sulfuryl octanoate
 sulfuryl propionate
 terpinyl propionate
2,3,5,6-tetramethyl pyrazine
(E)-tiglic aldehyde
 tobacco butenal
 tonka bean absolute
 tonka bean resinoid
2,3,5-trimethyl pyrazine
2,4,5-trimethyl thiazole
 valeraldehyde
 valeraldehyde dibutyl acetal
 valeraldehyde propylene glycol acetal
 valerian absolute
 valerian root oil
 valerian root oil CO2 extract china
gamma-valerolactone
2-vinyl pyrazine
 vinyl sulfurol
 whiskey lactone
(odor and/or flavor) used in :
 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 :
beef heated beef
peanut roasted peanut



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